***** CORRECT ***** (VERSION Jun 1, 2017 BUILT=20170923) 8-Nov-2017 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 75 as used in the INTEGRATE step UNIT_CELL_CONSTANTS= 74.281 74.281 110.360 90.000 90.000 90.000 as used by INTEGRATE FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 1174739 MINPK= 75.00000 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 49.790 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=/Users/jfraser/METHODS/c23_high/test_1_00???.cbf CBF DATA_RANGE= 1 180 ROTATION_AXIS= 0.999988 -0.003747 0.003189 OSCILLATION_RANGE= 1.000000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.115830 INCIDENT_BEAM_DIRECTION= -0.002295 -0.000688 0.896191 FRACTION_OF_POLARIZATION= 0.999 POLARIZATION_PLANE_NORMAL= -0.004000 -1.000000 -0.001000 AIR= 0.00048 DETECTOR=ADSC SILICON= 5.459590 SENSOR_THICKNESS= 0.000000 NUMBER OF DETECTOR SEGMENTS 1 NX= 2463 NY= 2527 QX= 0.172000 QY= 0.172000 ORGX= 1232.71 ORGY= 1253.17 DETECTOR_DISTANCE= 199.973 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 BEAM_DIVERGENCE_E.S.D.= 0.056 REFLECTING_RANGE_E.S.D.= 0.210 MINIMUM_ZETA= 0.050 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINIMUM_I/SIGMA= 3.0 REFLECTIONS/CORRECTION_FACTOR= 50 STRICT_ABSORPTION_CORRECTION=FALSE CORRECTIONS= DECAY MODULATION ABSORPTION REFERENCE_DATA_SET= FIT_B-FACTOR_TO_REFERENCE_DATA_SET=FALSE 960255 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 CORRUPTED REFLECTION RECORDS (IGNORED) 0 MATCHING REFLECTIONS SPECIFIED IN FILE "FILTER.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 180 80 OVERLOADED REFLECTIONS (IGNORED) 671 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES OR TOO CLOSE TO ROTATION AXIS (IGNORED) 959504 REFLECTIONS ACCEPTED NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL" 986 ****************************************************************************** AUTOMATIC SPACE GROUP ASSIGNMENT ****************************************************************************** XDS adopts the following approach. (1) it looks for possible symmetries of the crystal lattice (2) it computes a redundancy independent R-factor for all enantiomorphous point groups compatible with the observed lattice symmetry. (3) it selects the group which explains the intensity data at an acceptable, redundancy-independent R-factor (Rmeas, Rrim) using a minimum number of unique reflections. This approach does not test for the presence of screw axes. Consequently, orthorhombic cell axes will be specified in increasing length (following conventions), despite the possibility that different assignments for the cell axes could become necessary for space groups P222(1) and P2(1)2(1)2 containing one or two screw axes, respectively. The user can always override the automatic decisions by specifying the correct space group number and unit cell constants in XDS.INP and repeating the CORRECT step of XDS. This provides a simple way to rename orthorhombic cell constants if screw axes are present. In addition, the user has the option to specify in XDS.INP (a) a reference data set or (b) a reindexing transformation or (c) the three basis vectors (if known from processing a previous data set taken at the same crystal orientation in a multi-wavelength experiment). These features of XDS are useful for resolving the issue of alternative settings of polar or rhombohedral cells (like P4, P6, R3). =====> Specifications provided by the user in XDS.INP: SPACE_GROUP_NUMBER= 89 (0: unknown symmetry and unit cell) UNIT_CELL_CONSTANTS= 74.28 74.28 110.35 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) UNIT_CELL_B-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) UNIT_CELL_C-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) REIDX= 0 0 0 0 0 0 0 0 0 0 0 0 (all 0 : not specified) TEST_RESOLUTION_RANGE= 10.00 5.00 (Angstrom) for space group determination NUMBER OF ACCEPTED REFLECTIONS FOR CALCULATING Rmeas 15447 NUMBER OF ACCEPTED UNIQUE REFLECTIONS FROM REFERENCE DATA SET 0 *********** DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE *********** The CHARACTER OF A LATTICE is defined by the metrical parameters of its reduced cell as described in the INTERNATIONAL TABLES FOR CRYSTALLOGRAPHY Volume A, p. 746 (KLUWER ACADEMIC PUBLISHERS, DORDRECHT/BOSTON/LONDON, 1989). Note that more than one lattice character may have the same BRAVAIS LATTICE. A lattice character is marked "*" to indicate a lattice consistent with the observed locations of the diffraction spots. These marked lattices must have low values for the QUALITY OF FIT and their implicated UNIT CELL CONSTANTS should not violate the ideal values by more than MAX_CELL_AXIS_ERROR= 0.03 MAX_CELL_ANGLE_ERROR= 3.0 (Degrees) The REINDEXING TRANSFORMATION REIDX() consists of 12 integers that relate the original indices H,K,L from file INTEGRATE.HKL to the indices H',K',L' with respect to the new cell. H'=(REIDX(1)*H+REIDX( 2)*K+REIDX( 3)*L)/IDXV+REIDX( 4) K'=(REIDX(5)*H+REIDX( 6)*K+REIDX( 7)*L)/IDXV+REIDX( 8) L'=(REIDX(9)*H+REIDX(10)*K+REIDX(11)*L)/IDXV+REIDX(12) The value of the integer IDXV depends on the lattice type used for specifying reflections on file INTEGRATE.HKL; IDXV is 1 for a primitive, 2 for a face or body centred, 3 for a rhombohedral, 4 for a lattice centred on all faces. IDXV is set by XDS and cannot be input by the user. LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) REINDEXING TRANSFORMATION CHARACTER LATTICE OF FIT a b c alpha beta gamma * 44 aP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 31 aP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 -1 0 0 0 0 -1 0 0 0 0 1 0 * 35 mP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 0 -1 0 0 -1 0 0 0 0 0 -1 0 * 33 mP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 0 -1 0 0 -1 0 0 0 0 0 -1 0 * 14 mC 0.0 105.1 105.1 110.4 90.0 90.0 90.0 1 1 0 0 -1 1 0 0 0 0 1 0 * 10 mC 0.0 105.1 105.1 110.4 90.0 90.0 90.0 -1 -1 0 0 -1 1 0 0 0 0 -1 0 * 34 mP 0.0 74.3 110.4 74.3 90.0 90.0 90.0 -1 0 0 0 0 0 -1 0 0 -1 0 0 * 32 oP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 13 oC 0.0 105.1 105.1 110.4 90.0 90.0 90.0 1 1 0 0 -1 1 0 0 0 0 1 0 * 11 tP 0.0 74.3 74.3 110.4 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 41 mC 250.0 232.9 74.3 74.3 90.0 90.0 71.4 0 -1 -2 0 0 -1 0 0 -1 0 0 0 30 mC 250.0 74.3 232.9 74.3 90.0 90.0 71.4 0 -1 0 0 0 -1 -2 0 1 0 0 0 40 oC 250.0 74.3 232.9 74.3 90.0 90.0 108.6 0 -1 0 0 0 1 2 0 -1 0 0 0 37 mC 250.0 232.9 74.3 74.3 90.0 90.0 71.4 0 -1 -2 0 0 -1 0 0 -1 0 0 0 28 mC 250.0 74.3 232.9 74.3 90.0 90.0 71.4 0 -1 0 0 0 -1 -2 0 1 0 0 0 36 oC 250.0 74.3 232.9 74.3 90.0 90.0 108.6 0 -1 0 0 0 1 2 0 -1 0 0 0 39 mC 250.0 166.1 74.3 110.4 90.0 90.0 63.4 -1 -2 0 0 -1 0 0 0 0 0 -1 0 29 mC 250.0 74.3 166.1 110.4 90.0 90.0 63.4 0 1 0 0 -2 1 0 0 0 0 1 0 38 oC 250.0 74.3 166.1 110.4 90.0 90.0 116.6 -1 0 0 0 1 2 0 0 0 0 -1 0 12 hP 250.0 74.3 74.3 110.4 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 15 tI 500.0 74.3 74.3 244.5 72.3 72.3 90.0 1 0 0 0 0 1 0 0 1 1 2 0 42 oI 500.0 74.3 74.3 244.5 107.7 107.7 90.0 -1 0 0 0 0 -1 0 0 1 1 2 0 27 mC 500.0 166.1 74.3 133.1 90.0 120.0 63.4 2 -1 0 0 0 -1 0 0 -1 0 -1 0 20 mC 603.7 133.1 133.1 74.3 90.0 90.0 112.1 0 -1 1 0 0 -1 -1 0 1 0 0 0 23 oC 603.7 133.1 133.1 74.3 90.0 90.0 67.9 0 1 1 0 0 -1 1 0 1 0 0 0 25 mC 603.7 133.1 133.1 74.3 90.0 90.0 67.9 0 1 1 0 0 -1 1 0 1 0 0 0 2 hR 603.7 105.1 133.1 152.4 109.2 90.0 113.3 -1 1 0 0 1 0 1 0 1 1 -1 0 4 hR 603.7 105.1 133.1 152.4 109.2 90.0 113.3 1 -1 0 0 -1 0 1 0 -1 -1 -1 0 21 tP 603.7 74.3 110.4 74.3 90.0 90.0 90.0 0 -1 0 0 0 0 -1 0 1 0 0 0 3 cP 603.7 74.3 74.3 110.4 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 26 oF 625.0 74.3 166.1 232.9 81.8 108.6 116.6 -1 0 0 0 1 -2 0 0 1 0 2 0 9 hR 750.0 74.3 105.1 347.4 90.0 102.3 135.0 -1 0 0 0 1 -1 0 0 1 1 3 0 5 cI 770.4 133.1 105.1 133.1 66.7 46.5 66.7 1 0 1 0 1 1 0 0 0 1 1 0 22 hP 853.7 74.3 110.4 74.3 90.0 90.0 90.0 0 -1 0 0 0 0 -1 0 1 0 0 0 1 cF 853.7 152.4 152.4 152.4 121.6 87.2 121.6 -1 1 1 0 -1 -1 -1 0 1 -1 1 0 6 tI 999.0 133.1 133.1 105.1 66.7 66.7 46.5 0 1 1 0 1 0 1 0 1 1 0 0 7 tI 999.0 133.1 105.1 133.1 66.7 46.5 66.7 1 0 -1 0 1 -1 0 0 0 -1 -1 0 8 oI 999.0 105.1 133.1 133.1 46.5 66.7 66.7 -1 1 0 0 -1 0 1 0 0 1 1 0 16 oF 999.0 105.1 105.1 244.5 90.0 115.5 90.0 1 1 0 0 1 -1 0 0 -1 -1 -2 0 17 mC 999.0 105.1 105.1 133.1 66.7 113.3 90.0 1 -1 0 0 1 1 0 0 0 1 1 0 18 tI 999.0 133.1 152.4 74.3 60.8 90.0 109.2 0 1 1 0 -1 1 -1 0 -1 0 0 0 19 oI 999.0 74.3 133.1 152.4 70.8 60.8 90.0 1 0 0 0 0 1 1 0 1 -1 1 0 24 hR 999.0 199.5 133.1 74.3 90.0 68.1 87.5 -2 -1 -1 0 1 0 -1 0 0 -1 0 0 43 mI 999.0 105.1 244.5 74.3 107.7 135.0 64.5 -1 -1 0 0 -1 -1 -2 0 1 0 0 0 ****** LATTICE SYMMETRY IMPLICATED BY SPACE GROUP SYMMETRY ****** BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS TYPE [SPACE GROUP NUMBER,SYMBOL] aP [1,P1] mP [3,P2] [4,P2(1)] mC,mI [5,C2] oP [16,P222] [17,P222(1)] [18,P2(1)2(1)2] [19,P2(1)2(1)2(1)] oC [21,C222] [20,C222(1)] oF [22,F222] oI [23,I222] [24,I2(1)2(1)2(1)] tP [75,P4] [76,P4(1)] [77,P4(2)] [78,P4(3)] [89,P422] [90,P42(1)2] [91,P4(1)22] [92,P4(1)2(1)2] [93,P4(2)22] [94,P4(2)2(1)2] [95,P4(3)22] [96,P4(3)2(1)2] tI [79,I4] [80,I4(1)] [97,I422] [98,I4(1)22] hP [143,P3] [144,P3(1)] [145,P3(2)] [149,P312] [150,P321] [151,P3(1)12] [152,P3(1)21] [153,P3(2)12] [154,P3(2)21] [168,P6] [169,P6(1)] [170,P6(5)] [171,P6(2)] [172,P6(4)] [173,P6(3)] [177,P622] [178,P6(1)22] [179,P6(5)22] [180,P6(2)22] [181,P6(4)22] [182,P6(3)22] hR [146,R3] [155,R32] cP [195,P23] [198,P2(1)3] [207,P432] [208,P4(2)32] [212,P4(3)32] [213,P4(1)32] cF [196,F23] [209,F432] [210,F4(1)32] cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] Several solutions exist for the given space group that explain the data. The selected solution (marked "*") correlates best with the given reference data set. The independent settings of the cell can be obtained by application of the REINDEXING TRANSFORMATION to the original indices H,K,L from file INTEGRATE.HKL CORRELATION = correlation factor with the reference data set NPAIR = number of unique reflection pairs correlated Rmeas=Rrim = redundancy independent R-factor (intensities) For definition see: Rmeas : Diederichs & Karplus, Nature Struct. Biol. 4, 269-275 (1997); Rrim : Weiss & Hilgenfeld, J.Appl.Cryst. 30,203-205 (1997). COMPARED = number of reflections used for calculating Rmeas ESD = Agreement with given unit cell geometry CORRELATION NPAIR Rmeas COMPARED ESD REINDEX TRANSFORMATION * 0.00 0 7.8 14135 0.00 1 0 0 0 0 1 0 0 0 0 1 0 ************ SELECTED SPACE GROUP AND UNIT CELL FOR THIS DATA SET ************ SPACE_GROUP_NUMBER= 89 UNIT_CELL_CONSTANTS= 74.28 74.28 110.35 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 58.041 -46.255 -3.331 UNIT_CELL_B-AXIS= 29.605 41.065 -54.374 UNIT_CELL_C-AXIS= 53.033 61.142 75.052 REFLECTIONS H,K,L FROM "INTEGRATE.HKL" WILL BE REINDEXED BY H' = ( 1*H + 0*K + 0*L)/ 1 + 0 K' = ( 0*H + 1*K + 0*L)/ 1 + 0 L' = ( 0*H + 0*K + 1*L)/ 1 + 0 ***** 8 EQUIVALENT POSITIONS IN SPACE GROUP # 89 ***** If x',y',z' is an equivalent position to x,y,z, then x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0 y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0 z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0 # 1 2 3 4 5 6 7 8 9 10 11 12 1 1 0 0 0 0 1 0 0 0 0 1 0 2 -1 0 0 0 0 -1 0 0 0 0 1 0 3 -1 0 0 0 0 1 0 0 0 0 -1 0 4 1 0 0 0 0 -1 0 0 0 0 -1 0 5 0 -1 0 0 -1 0 0 0 0 0 -1 0 6 0 1 0 0 1 0 0 0 0 0 -1 0 7 0 1 0 0 -1 0 0 0 0 0 1 0 8 0 -1 0 0 1 0 0 0 0 0 1 0 ****************************************************************************** MEAN DISCREPANCIES BETWEEN OBSERVED AND CALCULATED SPOT LOCATIONS ****************************************************************************** The discrepancies in X- and Y-coordinates of the spots are depicted in the two images DX-CORRECTIONS.cbf and DY-CORRECTIONS.cbf for inspection with the XDS-Viewer. ****************************************************************************** REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES ****************************************************************************** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 255347 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.08 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.19 SPACE GROUP NUMBER 89 UNIT CELL PARAMETERS 74.293 74.293 110.370 90.000 90.000 90.000 E.S.D. OF CELL PARAMETERS 1.1E-02 1.1E-02 2.9E-02 0.0E+00 0.0E+00 0.0E+00 REC. CELL PARAMETERS 0.013460 0.013460 0.009060 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.044 -46.251 -3.343 COORDINATES OF UNIT CELL B-AXIS 29.586 41.062 -54.388 COORDINATES OF UNIT CELL C-AXIS 53.046 61.150 75.023 CRYSTAL MOSAICITY (DEGREES) 0.210 LAB COORDINATES OF ROTATION AXIS 0.999988 -0.003841 0.003084 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002154 -0.000668 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.73 1252.28 DETECTOR ORIGIN (PIXELS) AT 1232.53 1253.15 CRYSTAL TO DETECTOR DISTANCE (mm) 200.00 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 89 UNIT_CELL_CONSTANTS= 74.29 74.29 110.37 90.000 90.000 90.000 ****************************************************************************** MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE ****************************************************************************** This statistics could serve as a diagnostic tool for detecting shutter problems (suggested by Kay Diederichs). Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP. ===> Selected : PATCH_SHUTTER_PROBLEM=FALSE INTERVAL = Angular interval in units of the oscillation range covered by a data image. NUMBER = Number of reflections in each interval INTENSITY= Mean intensity of the reflections in each interval FACTOR = Correction factor applied to intensities; INTENSITY(overall)/INTENSITY(interval) INTERVAL NUMBER INTENSITY FACTOR -0.05 0.05 95158 2707.031 1.005 0.05 0.15 95254 2703.701 1.006 0.15 0.25 95871 2709.282 1.004 0.25 0.35 95807 2720.327 1.000 0.35 0.45 95377 2725.890 0.998 0.45 0.55 95641 2750.430 0.989 0.55 0.65 96111 2705.100 1.005 0.65 0.75 95628 2676.883 1.016 0.75 0.85 95507 2734.577 0.995 0.85 0.95 95572 2763.399 0.984 -0.05 0.95 955926 2719.659 1.000 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 720 DEGREES OF FREEDOM OF CHI^2 FIT 215898.2 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.349 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf XMIN= 0.1 XMAX= 179.9 NXBIN= 36 YMIN= 0.00069 YMAX= 0.72435 NYBIN= 20 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 262113 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 5183 DEGREES OF FREEDOM OF CHI^2 FIT 215614.2 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.327 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf XMIN= 5.0 XMAX= 2458.1 NXBIN= 71 YMIN= 5.0 YMAX= 2521.6 NYBIN= 73 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 262113 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 468 DEGREES OF FREEDOM OF CHI^2 FIT 215924.0 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.278 NUMBER OF CYCLES CARRIED OUT 4 CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf XMIN= 0.1 XMAX= 179.9 NXBIN= 36 DETECTOR_SURFACE_POSITION= 1232 1263 DETECTOR_SURFACE_POSITION= 1648 1691 DETECTOR_SURFACE_POSITION= 815 1691 DETECTOR_SURFACE_POSITION= 815 836 DETECTOR_SURFACE_POSITION= 1648 836 DETECTOR_SURFACE_POSITION= 2174 1664 DETECTOR_SURFACE_POSITION= 1622 2231 DETECTOR_SURFACE_POSITION= 841 2231 DETECTOR_SURFACE_POSITION= 289 1664 DETECTOR_SURFACE_POSITION= 289 863 DETECTOR_SURFACE_POSITION= 841 296 DETECTOR_SURFACE_POSITION= 1622 296 DETECTOR_SURFACE_POSITION= 2174 863 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 262113 ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The variance v0(I) of the intensity I obtained from counting statistics is replaced by v(I)=a*(v0(I)+b*I^2). The model parameters a, b are chosen to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. This model implicates an asymptotic limit ISa=1/SQRT(a*b) for the highest I/Sigma(I) that the experimental setup can produce (Diederichs (2010) Acta Cryst D66, 733-740). a b ISa 1.643E+00 1.886E-03 17.96 ****************************************************************************** STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION FOR DATA SET XDS_ASCII.HKL ****************************************************************************** I/Sigma = mean intensity/Sigma of a reflection in shell Chi^2 = goodness of fit between sample variances of symmetry-related intensities and their errors (Chi^2 = 1 for perfect agreement) R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) NUMBER = number of reflections in resolution shell used for calculation of R-FACTOR ACCEPTED = number of accepted reflections REJECTED = number of rejected reflections (MISFITS), recognized by comparison with symmetry-related reflections. RESOLUTION RANGE I/Sigma Chi^2 R-FACTOR R-FACTOR NUMBER ACCEPTED REJECTED observed expected 38.049 11.231 17.74 0.92 4.06 4.22 1571 1574 90 11.231 8.121 17.72 0.96 3.58 4.25 2713 2713 180 8.121 6.681 17.49 0.88 3.10 4.28 3504 3504 195 6.681 5.809 17.36 1.03 3.41 4.25 3436 3437 155 5.809 5.208 17.47 1.04 3.32 4.25 3824 3825 285 5.208 4.761 17.39 1.05 3.34 4.27 4404 4405 344 4.761 4.413 17.51 1.12 3.56 4.27 4981 4981 459 4.413 4.132 17.38 1.14 3.66 4.28 5443 5443 419 4.132 3.898 17.26 1.22 3.88 4.29 5838 5838 551 3.898 3.700 16.99 1.26 4.03 4.31 5989 5989 644 3.700 3.529 16.75 1.32 4.13 4.32 6481 6481 734 3.529 3.380 16.61 1.41 4.36 4.33 6517 6517 907 3.380 3.248 16.46 1.37 4.48 4.34 6578 6578 599 3.248 3.131 15.72 1.48 4.83 4.39 6382 6382 653 3.131 3.026 15.45 1.49 4.83 4.41 6400 6400 656 3.026 2.930 14.77 1.60 5.35 4.50 6966 6966 827 2.930 2.843 14.74 1.54 5.34 4.55 7430 7431 859 2.843 2.763 13.60 1.51 5.56 4.78 7975 7975 667 2.763 2.690 13.16 1.41 5.44 4.88 8671 8673 614 2.690 2.622 12.72 1.49 5.81 4.98 8182 8182 1111 2.622 2.559 12.27 1.37 5.72 5.09 8982 8982 443 2.559 2.501 11.96 1.38 5.81 5.21 9431 9431 538 2.501 2.446 11.79 1.37 6.09 5.35 9721 9721 540 2.446 2.395 10.78 1.33 6.48 5.73 9824 9824 429 2.395 2.347 10.33 1.31 6.73 5.94 10268 10268 454 2.347 2.301 9.54 1.28 7.23 6.45 10394 10394 311 2.301 2.258 9.15 1.38 7.92 6.72 9406 9406 474 2.258 2.218 9.06 1.54 8.42 6.66 8461 8461 1520 2.218 2.179 8.14 1.25 8.89 7.75 9492 9492 283 2.179 2.143 7.72 1.24 9.13 8.15 10366 10366 265 2.143 2.108 7.31 1.20 9.82 8.80 10907 10907 247 2.108 2.075 6.43 1.19 11.13 10.07 11012 11012 405 2.075 2.043 6.21 1.38 12.59 10.59 9939 9940 1757 2.043 2.013 5.37 1.07 12.94 12.50 11578 11578 186 2.013 1.984 4.84 1.04 14.59 14.22 12098 12099 169 1.984 1.957 4.24 0.98 16.62 16.66 11875 11876 124 1.957 1.930 3.85 1.12 19.47 18.53 11971 11971 588 1.930 1.905 3.74 1.40 23.25 19.36 10813 10813 1734 1.905 1.880 3.08 1.08 25.16 24.47 12448 12448 392 1.880 1.856 2.68 0.92 26.64 28.40 12728 12728 306 1.856 1.834 2.44 0.74 26.70 31.51 13318 13318 45 1.834 1.812 2.19 0.72 30.18 35.91 12156 12156 23 1.812 1.791 2.03 0.70 32.40 39.24 12459 12459 23 1.791 1.770 1.58 0.66 42.05 52.04 11778 11778 12 1.770 1.751 1.46 0.64 43.65 55.25 12396 12396 12 1.751 1.731 1.31 0.62 48.46 62.00 12878 12878 11 1.731 1.713 1.20 0.82 59.73 68.53 13277 13277 345 1.713 1.695 0.98 0.62 66.17 84.15 13478 13478 12 1.695 1.678 0.90 0.58 68.84 90.98 13814 13814 3 1.678 1.661 0.79 0.55 76.40 103.97 14045 14045 5 1.661 1.645 0.83 0.56 72.39 97.63 14167 14168 10 1.645 1.629 0.67 0.56 90.61 122.39 14632 14632 1 1.629 1.613 0.62 0.56 98.93 133.25 14542 14542 2 1.613 1.598 0.62 0.70 106.48 130.72 14761 14762 25 1.598 1.584 0.46 0.56 134.07 180.27 14632 14632 5 1.584 1.570 0.47 0.54 128.75 177.69 15342 15342 5 1.570 1.556 0.40 0.52 151.91 211.30 14610 14610 7 1.556 1.542 0.44 0.56 136.74 185.78 14097 14097 14 1.542 1.529 0.27 0.54 241.18 331.78 14022 14022 4 1.529 1.516 0.44 1.00 170.29 182.14 12621 12621 1197 1.516 1.504 0.15 0.57 461.64 626.56 14922 14922 38 1.504 1.492 0.29 0.55 200.81 276.64 14705 14705 19 1.492 1.480 0.15 0.49 408.94 588.12 15223 15223 0 1.480 1.468 0.28 0.82 244.75 284.35 15034 15034 662 1.468 1.457 0.11 0.54 644.46 888.06 15251 15251 47 1.457 1.446 0.09 0.54 729.79 1005.45 15805 15805 27 1.446 1.435 0.26 0.84 266.95 306.04 15293 15293 598 1.435 1.425 0.08 0.48 715.80 1029.93 16035 16035 0 1.425 1.414 0.11 0.47 504.08 741.40 16189 16190 0 1.414 1.404 0.10 0.47 574.17 837.04 16155 16155 0 1.404 1.394 0.11 0.47 495.38 718.23 15758 15759 5 1.394 1.384 0.09 0.47 613.54 895.93 14607 14607 0 1.384 1.375 -0.00 0.53 -99.90 -99.90 13135 13135 15 1.375 1.366 0.17 0.99 423.20 449.94 11018 11018 867 1.366 1.357 -0.01 0.72 -99.90 -99.90 10995 10998 190 1.357 1.348 0.04 0.48 1372.69 1993.16 10216 10222 1 1.348 1.339 0.04 0.47 1480.39 2168.40 9899 9904 0 1.339 1.330 0.12 0.51 471.56 666.01 8662 8667 1 1.330 1.322 0.02 0.47 3278.41 4801.70 8626 8638 0 1.322 1.313 0.03 0.44 1542.69 2331.38 7691 7701 0 1.313 1.305 0.02 0.46 2507.99 3719.34 7126 7146 0 1.305 1.297 0.00 0.59 -99.90 -99.90 6428 6450 144 1.297 1.290 0.00 0.53 18144.49 25587.71 5881 5937 107 1.290 1.282 0.00 0.46 -99.90 -99.90 5619 5677 3 1.282 1.274 -0.03 0.47 -99.90 -99.90 5452 5539 0 1.274 1.267 0.03 0.49 1493.34 2149.42 4928 4989 0 1.267 1.260 -0.07 0.83 -99.90 -99.90 4210 4279 214 1.260 1.252 -0.07 0.71 -99.90 -99.90 3852 3926 163 1.252 1.245 -0.04 0.46 -99.90 -99.90 3739 3826 0 1.245 1.238 -0.01 0.45 -99.90 -99.90 3312 3403 0 1.238 1.232 -0.00 0.46 -99.90 -99.90 2741 2871 0 1.232 1.225 -0.08 0.53 -99.90 -99.90 2445 2578 11 1.225 1.218 0.05 0.65 1057.74 1344.42 1876 1969 81 1.218 1.212 -0.05 0.54 -99.90 -99.90 1995 2084 3 1.212 1.205 -0.02 0.50 -99.90 -99.90 1595 1680 0 1.205 1.199 0.02 0.51 2727.16 3902.75 1194 1286 0 1.199 1.193 0.01 0.58 14360.11 18703.06 857 969 0 1.193 1.187 0.08 0.54 584.26 800.70 466 583 0 1.187 1.181 -0.02 0.45 -99.90 -99.90 150 300 0 1.181 1.175 -0.05 1.19 -99.90 -99.90 8 63 0 -------------------------------------------------------------------------- 38.049 1.175 3.87 0.83 6.16 6.81 927117 928855 27071 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES ****************************************************************************** Data set statistics is reported below several times, each with a different upper limit on the number of images included. This provides the user with the information for deciding which data images should be excluded from the final data set because of radiation damage or other defects. If the user decides for a subset of "good" images that differs from the specification as given by the input parameter (see DATA_RANGE= in XDS.INP) the CORRECT- step of XDS must be repeated with the new parameter values for DATA_RANGE=. ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 21 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 5539 2907 4238 68.6% 2.9% 3.4% 4504 23.18 3.8% 99.6* -20 0.631 114 2.49 9391 5091 7206 70.6% 4.1% 3.6% 7508 18.40 5.4% 99.5* -26 0.745 62 2.03 12739 6815 9163 74.4% 6.8% 5.7% 10129 11.01 9.0% 99.0* -33 0.674 85 1.76 15574 8027 10740 74.7% 18.4% 19.7% 12467 3.75 23.7% 95.9* -8 0.655 277 1.58 18151 9339 12121 77.0% 63.1% 87.5% 14681 0.99 81.8% 66.1* 2 0.567 487 1.44 18922 9910 13325 74.4% 166.8% 233.5% 15177 0.34 217.4% 28.2* -2 0.521 482 1.33 16949 9471 14436 65.6% 473.1% 693.3% 12773 0.10 622.7% 3.6 -1 0.425 471 1.25 7525 5291 15495 34.1% 8446.7% 12893.2% 3965 0.00 11323.9% 1.6 -18 0.394 134 1.17 2068 1774 16422 10.8% -99.9% -99.9% 554 0.00 -99.9% -2.8 0 0.000 0 total 106858 58625 103146 56.8% 4.9% 5.5% 81758 4.77 6.4% 99.8* -6 0.538 2112 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 110795 NUMBER OF REJECTED MISFITS 3934 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 106861 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 58628 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 41 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 11077 3132 4238 73.9% 3.3% 3.9% 10657 31.31 3.8% 99.7* -22 0.613 1293 2.49 18727 5702 7206 79.1% 4.6% 4.1% 17913 24.62 5.4% 99.7* -14 0.846 2055 2.03 25031 7702 9163 84.1% 7.3% 6.0% 24105 15.19 8.5% 99.2* -11 0.888 2563 1.76 30570 9289 10740 86.5% 18.7% 19.4% 29638 5.32 22.2% 97.0* -1 0.784 3087 1.58 35456 10818 12121 89.3% 63.2% 86.1% 34574 1.43 75.3% 74.3* -1 0.595 3850 1.44 37238 11984 13325 89.9% 173.8% 246.5% 36021 0.47 209.6% 28.4* -2 0.519 3852 1.33 33161 12748 14436 88.3% 476.9% 705.9% 30405 0.13 588.8% 4.0 1 0.471 2791 1.25 14850 9113 15495 58.8% 2042.4% 3082.6% 9810 0.01 2689.2% 3.1 -6 0.444 356 1.17 4111 3177 16422 19.3% 1911.2% 2782.0% 1793 0.01 2655.8% -5.5 0 0.000 0 total 210221 73665 103146 71.4% 5.4% 6.0% 194916 5.81 6.3% 99.8* -5 0.654 19847 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 216830 NUMBER OF REJECTED MISFITS 6603 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 210227 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 73669 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 61 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 16744 3172 4238 74.8% 3.2% 4.1% 16491 38.18 3.5% 99.8* -26 0.598 1924 2.49 28462 5800 7206 80.5% 4.6% 4.2% 28042 30.52 5.1% 99.8* -11 0.856 3507 2.03 37523 7795 9163 85.1% 7.2% 6.1% 37059 19.30 8.0% 99.5* -10 0.881 4791 1.76 45809 9416 10740 87.7% 18.4% 18.8% 45362 7.10 20.6% 97.8* -8 0.744 5996 1.58 52778 10900 12121 89.9% 61.4% 82.0% 52377 1.94 69.0% 80.7* -6 0.574 7417 1.44 55517 12177 13325 91.4% 171.7% 242.1% 55054 0.63 194.6% 33.1* -1 0.512 7711 1.33 49447 13277 14436 92.0% 486.6% 716.2% 48258 0.17 566.8% 5.8 1 0.457 5761 1.25 22155 11515 15495 74.3% 1902.3% 2874.2% 17273 0.02 2444.3% 1.9 0 0.444 1163 1.17 6129 4486 16422 27.3% 1128.4% 1660.1% 2960 0.01 1526.6% -1.6 -5 0.457 98 total 314564 78538 103146 76.1% 5.4% 6.2% 302876 6.96 6.0% 99.9* -6 0.631 38368 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 322814 NUMBER OF REJECTED MISFITS 8246 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 314568 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 78540 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 81 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 22463 3340 4238 78.8% 3.2% 4.1% 22333 43.39 3.5% 99.8* -18 0.621 2215 2.49 38456 6089 7206 84.5% 4.5% 4.3% 38239 35.08 4.9% 99.8* -11 0.845 4468 2.03 50454 8044 9163 87.8% 7.0% 6.2% 50294 22.55 7.6% 99.7* -6 0.868 6041 1.76 61084 9676 10740 90.1% 18.1% 18.7% 60880 8.53 19.7% 98.5* -10 0.726 7554 1.58 70190 11147 12121 92.0% 60.6% 79.6% 70040 2.36 66.1% 85.3* -4 0.580 8973 1.44 73894 12432 13325 93.3% 171.0% 238.3% 73676 0.77 187.8% 41.5* -2 0.519 9749 1.33 65771 13553 14436 93.9% 482.5% 703.4% 65240 0.21 541.8% 7.4 2 0.466 8402 1.25 29461 12657 15495 81.7% 2605.6% 3888.5% 25776 0.02 3249.8% 2.8 0 0.432 2218 1.17 8119 5508 16422 33.5% 1718.4% 2506.8% 4615 0.01 2298.2% -2.5 -1 0.447 144 total 419892 82446 103146 79.9% 5.4% 6.3% 411093 8.02 5.8% 99.9* -5 0.624 49764 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 429281 NUMBER OF REJECTED MISFITS 9388 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 419893 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 82447 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 100 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 27785 3841 4238 90.6% 3.2% 4.2% 27610 44.81 3.4% 99.9* -22 0.603 2598 2.49 47849 6835 7206 94.9% 4.5% 4.4% 47544 36.70 4.8% 99.9* -14 0.799 5066 2.03 62592 8893 9163 97.1% 7.1% 6.3% 62378 23.60 7.6% 99.8* -7 0.849 6880 1.76 75512 10540 10740 98.1% 18.1% 18.8% 75262 9.11 19.5% 98.9* -8 0.719 8549 1.58 86740 12006 12121 99.1% 61.1% 79.8% 86583 2.54 65.9% 87.1* -4 0.587 9934 1.44 91259 13244 13325 99.4% 174.8% 240.7% 91076 0.83 189.0% 47.4* 0 0.531 10997 1.33 81322 14309 14436 99.1% 496.3% 711.7% 80976 0.23 547.5% 8.0 -1 0.461 10535 1.25 36507 13402 15495 86.5% 2805.3% 4114.2% 33622 0.02 3407.8% 4.5 -3 0.424 3553 1.17 10113 6114 16422 37.2% 3425.1% 4992.1% 6768 0.01 4479.6% -1.7 -1 0.463 195 total 519679 89184 103146 86.5% 5.4% 6.3% 511819 8.68 5.8% 99.9* -6 0.613 58307 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 530903 NUMBER OF REJECTED MISFITS 11219 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 519684 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 89186 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 120 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 33248 4184 4238 98.7% 3.2% 4.2% 33172 47.23 3.5% 99.9* -23 0.586 3014 2.49 57568 7190 7206 99.8% 4.5% 4.4% 57508 39.47 4.8% 99.9* -15 0.789 5887 2.03 75183 9159 9163 100.0% 7.2% 6.5% 75127 25.42 7.7% 99.8* -12 0.796 7834 1.76 90593 10737 10740 100.0% 18.5% 19.4% 90571 9.89 19.7% 99.1* -8 0.696 9538 1.58 104103 12116 12121 100.0% 63.5% 82.6% 104091 2.76 67.6% 90.7* -3 0.597 10904 1.44 109389 13318 13325 99.9% 185.3% 251.3% 109370 0.89 197.8% 54.1* -1 0.536 12109 1.33 97673 14362 14436 99.5% 560.8% 790.5% 97521 0.23 608.1% 8.9 -1 0.467 12005 1.25 43893 13764 15495 88.8% 4107.0% 5926.0% 42006 0.01 4883.5% 7.6 -3 0.422 4736 1.17 12173 6504 16422 39.6% 6522.3% 9359.9% 9353 0.01 8432.5% -4.4 2 0.450 242 total 623823 91334 103146 88.5% 5.5% 6.4% 618719 9.52 5.8% 99.9* -6 0.604 66269 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 637899 NUMBER OF REJECTED MISFITS 14028 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 623871 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 91343 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 140 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 38691 4223 4238 99.6% 3.4% 4.2% 38680 50.99 3.5% 99.9* -28 0.594 3141 2.49 67060 7205 7206 100.0% 4.6% 4.5% 67038 42.63 4.9% 99.9* -16 0.792 6100 2.03 87651 9160 9163 100.0% 7.4% 6.7% 87634 27.19 7.8% 99.8* -12 0.789 8054 1.76 105543 10736 10740 100.0% 19.2% 20.4% 105537 10.49 20.3% 99.2* -8 0.699 9656 1.58 121468 12118 12121 100.0% 67.2% 87.3% 121461 2.92 70.8% 92.1* -3 0.597 11055 1.44 127414 13319 13325 100.0% 199.0% 266.1% 127408 0.92 210.4% 57.9* -1 0.543 12233 1.33 113952 14366 14436 99.5% 623.1% 868.3% 113876 0.24 667.3% 11.5* 1 0.470 12602 1.25 51172 13872 15495 89.5% 9974.2% 14258.7% 50025 -0.00 11614.7% 15.7* -2 0.415 6233 1.17 14194 6681 16422 40.7% 41626.8% 59109.5% 12145 -0.00 53197.9% -3.6 -2 0.419 536 total 727146 91681 103146 88.9% 5.6% 6.5% 723804 10.20 6.0% 99.9* -6 0.600 69610 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 744612 NUMBER OF REJECTED MISFITS 17404 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 727208 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 91691 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 160 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 43986 4225 4238 99.7% 3.5% 4.3% 43981 54.45 3.7% 99.9* -26 0.608 3162 2.49 76303 7206 7206 100.0% 4.8% 4.5% 76300 45.25 5.0% 99.9* -14 0.818 6123 2.03 99942 9160 9163 100.0% 7.7% 6.9% 99941 28.60 8.1% 99.8* -12 0.802 8083 1.76 120358 10735 10740 100.0% 20.2% 21.5% 120356 10.92 21.2% 99.3* -9 0.696 9669 1.58 138825 12120 12121 100.0% 70.8% 92.3% 138823 3.02 74.1% 92.7* -3 0.595 11059 1.44 145268 13318 13325 99.9% 216.8% 286.2% 145268 0.95 227.5% 61.1* 0 0.541 12254 1.33 130140 14367 14436 99.5% 689.6% 955.3% 130117 0.24 731.9% 15.8* -1 0.465 12984 1.25 58429 13935 15495 89.9% 127001.9% 179918.2% 57565 -0.01 145047.2% 15.8* -3 0.409 7664 1.17 16235 6776 16422 41.3% -99.9% -99.9% 14547 0.00 -99.9% -5.4 1 0.410 1002 total 829487 91843 103146 89.0% 5.9% 6.7% 826898 10.75 6.2% 99.9* -6 0.596 72000 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 851242 NUMBER OF REJECTED MISFITS 21635 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 829607 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 91856 ****************************************************************************** STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE= 1 180) FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE ****************************************************************************** REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*) -------------------------------------------------------------------- H K L RESOLUTION INTENSITY SIGMA INTENSITY/SIGMA #OBSERVED 0 0 3 36.790 0.5230E+03 0.3129E+02 16.71 1 0 0 5 22.074 0.6119E+02 0.8726E+01 7.01 2 0 0 6 18.395 0.5621E+02 0.9694E+01 5.80 2 0 0 7 15.767 0.1923E+02 0.1010E+02 1.90 2 0 0 8 13.796 0.1490E+05 0.5877E+03 25.36 2 0 0 9 12.263 0.2243E+02 0.1276E+02 1.76 2 0 0 10 11.037 0.1415E+02 0.1359E+02 1.04 2 0 0 11 10.034 0.2884E+02 0.1421E+02 2.03 2 0 0 12 9.198 0.3630E+04 0.1452E+03 25.00 2 0 0 13 8.490 -0.7532E+00 0.1646E+02 -0.05 2 0 0 14 7.884 0.2739E+02 0.1729E+02 1.58 2 0 0 15 7.358 0.8439E+00 0.1960E+02 0.04 2 0 0 16 6.898 0.1190E+05 0.4709E+03 25.28 2 0 0 17 6.492 0.2063E+03 0.2344E+02 8.80 2 0 0 18 6.132 0.7078E+01 0.2434E+02 0.29 2 0 0 19 5.809 0.1781E+03 0.3471E+02 5.13 1 0 0 20 5.519 0.2994E+05 0.1181E+04 25.34 2 0 0 21 5.256 0.4657E+03 0.5355E+02 8.70 1 0 0 22 5.017 0.1303E+03 0.5121E+02 2.54 1 0 0 24 4.599 0.2460E+05 0.9726E+03 25.29 2 0 0 25 4.415 0.1326E+03 0.4124E+02 3.21 2 0 0 26 4.245 0.4187E+02 0.4232E+02 0.99 2 0 0 27 4.088 0.4626E+03 0.6016E+02 7.69 2 0 0 28 3.942 0.9275E+05 0.3656E+04 25.37 2 0 0 29 3.806 0.5437E+03 0.6441E+02 8.44 2 0 0 30 3.679 0.3077E+03 0.7137E+02 4.31 2 0 0 31 3.560 0.3389E+03 0.7303E+02 4.64 2 0 0 32 3.449 0.7033E+05 0.2780E+04 25.30 2 0 0 33 3.345 0.2019E+03 0.7406E+02 2.73 2 0 0 34 3.246 -0.3177E+02 0.6700E+02 -0.47 2 0 0 35 3.153 -0.3181E+02 0.6549E+02 -0.49 2 0 0 36 3.066 0.9630E+03 0.8460E+02 11.38 2 0 0 37 2.983 0.2795E+02 0.7032E+02 0.40 2 0 0 38 2.904 -0.8822E+02 0.9022E+02 -0.98 1 0 0 39 2.830 0.9894E+02 0.7213E+02 1.37 2 0 0 40 2.759 0.5731E+04 0.3475E+03 16.49 1 0 0 41 2.692 0.6836E+02 0.9234E+02 0.74 1 0 0 42 2.628 0.4529E+02 0.6732E+02 0.67 2 0 0 43 2.567 -0.8560E+02 0.6781E+02 -1.26 2 0 0 44 2.508 0.9926E+04 0.4040E+03 24.57 2 0 0 45 2.453 0.1718E+02 0.7109E+02 0.24 2 0 0 46 2.399 -0.1133E+01 0.6769E+02 -0.02 2 0 0 47 2.348 -0.4578E+02 0.6965E+02 -0.66 2 0 0 48 2.299 0.1439E+04 0.1014E+03 14.20 2 0 0 49 2.252 0.4233E+02 0.7539E+02 0.56 2 0 0 50 2.207 0.2321E+02 0.7754E+02 0.30 2 0 0 51 2.164 0.3101E+02 0.7894E+02 0.39 2 0 0 52 2.123 0.1240E+04 0.9636E+02 12.87 2 0 0 53 2.082 -0.1338E+03 0.8725E+02 -1.53 2 0 0 54 2.044 -0.4546E+02 0.1066E+03 -0.43 1 0 0 55 2.007 -0.2053E+02 0.1240E+03 -0.17 1 0 0 56 1.971 -0.6134E+02 0.1392E+03 -0.44 1 0 0 57 1.936 0.4503E+01 0.8274E+02 0.05 2 0 0 58 1.903 -0.9653E+02 0.8066E+02 -1.20 2 0 0 59 1.871 -0.1462E+03 0.8541E+02 -1.71 2 0 0 60 1.840 0.1900E+04 0.1195E+03 15.90 2 0 0 61 1.809 -0.2657E+02 0.7296E+02 -0.36 2 0 0 62 1.780 0.7172E+02 0.7803E+02 0.92 2 0 0 63 1.752 0.4328E+02 0.7476E+02 0.58 2 0 0 64 1.725 -0.4293E+02 0.8028E+02 -0.53 2 0 0 65 1.698 0.9907E+02 0.8006E+02 1.24 2 0 0 66 1.672 0.7574E+02 0.6849E+02 1.11 2 0 0 67 1.647 -0.1264E+03 0.8608E+02 -1.47 1 0 0 68 1.623 0.2399E+02 0.7320E+02 0.33 2 0 0 69 1.600 0.5570E+02 0.1108E+03 0.50 1 0 0 70 1.577 0.7138E+02 0.6210E+02 1.15 2 0 0 71 1.555 0.3835E+02 0.6224E+02 0.62 2 0 0 72 1.533 -0.4108E+02 0.7001E+02 -0.59 2 0 0 73 1.512 -0.3434E+02 0.8172E+02 -0.42 2 0 0 74 1.491 -0.3442E+02 0.6721E+02 -0.51 2 0 0 76 1.452 -0.2131E+02 0.7376E+02 -0.29 2 0 0 77 1.433 -0.6592E+02 0.6776E+02 -0.97 2 0 0 78 1.415 -0.2909E+02 0.9572E+02 -0.30 1 0 0 79 1.397 -0.9644E+02 0.1556E+03 -0.62 1 0 0 80 1.380 -0.1675E+03 0.1093E+03 -1.53 2 0 0 81 1.363 -0.5446E+02 0.1024E+03 -0.53 2 0 0 82 1.346 0.3712E+02 0.8065E+02 0.46 2 0 0 83 1.330 -0.6283E+02 0.7572E+02 -0.83 2 0 0 84 1.314 0.5166E+01 0.1457E+03 0.04 1 0 0 85 1.298 -0.9176E+02 0.8008E+02 -1.15 2 0 0 86 1.283 0.6384E+02 0.8805E+02 0.72 2 2 0 0 37.146 0.4729E+05 0.2634E+04 17.96 1 3 0 0 24.764 0.1076E+06 0.5989E+04 17.96 1 4 0 0 18.573 0.5019E+05 0.1398E+04 35.91 4 5 0 0 14.859 0.2400E+05 0.6689E+03 35.88 4 6 0 0 12.382 0.4619E+04 0.1829E+03 25.25 2 7 0 0 10.613 0.1058E+06 0.2953E+04 35.83 4 8 0 0 9.287 0.4698E+05 0.1312E+04 35.79 4 9 0 0 8.255 0.2173E+06 0.6060E+04 35.85 4 10 0 0 7.429 0.4553E+04 0.1288E+03 35.35 4 11 0 0 6.754 0.8685E+04 0.2815E+03 30.85 3 12 0 0 6.191 0.2976E+05 0.9588E+03 31.04 3 13 0 0 5.715 0.8843E+05 0.2464E+04 35.88 4 14 0 0 5.307 0.2871E+05 0.9286E+03 30.91 3 15 0 0 4.953 0.2198E+04 0.9294E+02 23.65 2 16 0 0 4.643 0.1934E+06 0.5385E+04 35.91 4 17 0 0 4.370 0.4109E+06 0.1145E+05 35.90 4 18 0 0 4.127 0.7387E+02 0.3718E+02 1.99 3 19 0 0 3.910 0.4648E+05 0.1297E+04 35.83 4 20 0 0 3.715 0.5193E+04 0.1776E+03 29.24 3 21 0 0 3.538 0.3099E+04 0.1151E+03 26.92 3 22 0 0 3.377 0.6467E+02 0.4362E+02 1.48 4 23 0 0 3.230 0.3993E+04 0.1221E+03 32.70 4 24 0 0 3.096 0.1389E+06 0.4476E+04 31.04 3 25 0 0 2.972 0.2155E+04 0.1116E+03 19.30 2 26 0 0 2.857 0.1453E+04 0.7479E+02 19.42 3 27 0 0 2.752 0.1254E+05 0.3557E+03 35.26 4 28 0 0 2.653 0.1050E+05 0.2991E+03 35.12 4 29 0 0 2.562 0.4362E+05 0.1219E+04 35.77 4 30 0 0 2.476 0.3185E+03 0.4463E+02 7.14 4 31 0 0 2.397 0.1321E+04 0.7043E+02 18.75 3 32 0 0 2.322 0.1936E+01 0.5572E+02 0.03 3 33 0 0 2.251 0.4827E+04 0.1477E+03 32.67 4 34 0 0 2.185 -0.7421E+01 0.4950E+02 -0.15 4 35 0 0 2.123 0.8263E+04 0.3398E+03 24.32 2 36 0 0 2.064 0.5478E+04 0.2360E+03 23.21 2 37 0 0 2.008 0.5683E+02 0.4832E+02 1.18 4 38 0 0 1.955 0.2473E+04 0.9929E+02 24.91 3 39 0 0 1.905 0.7747E+02 0.4776E+02 1.62 4 40 0 0 1.857 0.2817E+04 0.9572E+02 29.42 4 41 0 0 1.812 0.2762E+03 0.4593E+02 6.01 4 42 0 0 1.769 0.1391E+03 0.4182E+02 3.33 4 43 0 0 1.728 -0.3322E+02 0.5125E+02 -0.65 2 44 0 0 1.688 0.1178E+03 0.5053E+02 2.33 3 45 0 0 1.651 0.1168E+03 0.5291E+02 2.21 3 46 0 0 1.615 0.6795E+02 0.4628E+02 1.47 4 47 0 0 1.581 0.4211E+03 0.4940E+02 8.53 4 48 0 0 1.548 -0.4543E+02 0.4494E+02 -1.01 4 49 0 0 1.516 0.5139E+02 0.5067E+02 1.01 4 50 0 0 1.486 0.2214E+02 0.4517E+02 0.49 4 51 0 0 1.457 0.1475E+01 0.6444E+02 0.02 2 52 0 0 1.429 0.4251E+02 0.4873E+02 0.87 4 53 0 0 1.402 0.3721E+02 0.5884E+02 0.63 3 54 0 0 1.376 0.4850E+02 0.6187E+02 0.78 3 55 0 0 1.351 -0.1404E+02 0.5208E+02 -0.27 4 56 0 0 1.327 0.2202E+02 0.5117E+02 0.43 4 57 0 0 1.303 0.5289E+02 0.1154E+03 0.46 1 COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.51 49027 4228 4238 99.8% 3.7% 4.3% 49021 57.44 3.8% 99.9* -27 0.633 3170 2.49 84880 7206 7206 100.0% 5.0% 4.6% 84877 47.41 5.2% 99.9* -12 0.853 6136 2.03 111501 9162 9163 100.0% 8.1% 7.1% 111500 29.68 8.5% 99.8* -11 0.817 8097 1.76 134706 10729 10740 99.9% 21.8% 22.7% 134704 11.22 22.7% 99.3* -9 0.701 9667 1.58 155927 12120 12121 100.0% 75.5% 98.2% 155925 3.08 78.7% 93.2* -4 0.597 11060 1.44 163056 13319 13325 100.0% 236.4% 308.7% 163056 0.96 246.8% 60.5* -1 0.540 12265 1.33 145915 14367 14436 99.5% 761.6% 1053.7% 145895 0.24 802.7% 17.2* -1 0.466 13085 1.25 65475 13954 15495 90.1% -99.9% -99.9% 64926 0.00 -99.9% 24.9* -1 0.412 8538 1.17 18153 6882 16422 41.9% -99.9% -99.9% 16999 0.00 -99.9% -5.2 0 0.402 1309 total 928641 91968 103146 89.2% 6.2% 6.8% 926903 11.20 6.5% 99.9* -6 0.600 73327 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 955926 NUMBER OF REJECTED MISFITS 27071 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 928855 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 91988 ****************************************************************************** WILSON STATISTICS OF DATA SET "XDS_ASCII.HKL" ****************************************************************************** Data is divided into resolution shells and a straight line A - 2*B*SS is fitted to log, where RES = mean resolution (Angstrom) in shell SS = mean of (sin(THETA)/LAMBDA)**2 in shell = mean reflection intensity in shell BO = (A - log)/(2*SS) # = number of reflections in resolution shell WILSON LINE (using all data) : A= 10.474 B= 30.791 CORRELATION= 0.98 # RES SS log() BO 1481 6.640 0.006 2.7009E+04 10.204 23.8 2428 4.125 0.015 3.0426E+04 10.323 5.1 3082 3.219 0.024 1.3497E+04 9.510 20.0 3567 2.728 0.034 4.7948E+03 8.475 29.7 4047 2.409 0.043 2.6124E+03 7.868 30.2 4436 2.180 0.053 1.5123E+03 7.321 30.0 4792 2.006 0.062 7.4240E+02 6.610 31.1 5102 1.868 0.072 3.2017E+02 5.769 32.8 5441 1.755 0.081 1.3968E+02 4.939 34.1 5741 1.661 0.091 7.2985E+01 4.290 34.1 6013 1.580 0.100 4.6746E+01 3.845 33.1 6282 1.510 0.110 2.6070E+01 3.261 32.9 6548 1.448 0.119 1.7461E+01 2.860 31.9 6797 1.393 0.129 8.9326E+00 2.190 32.2 6958 1.344 0.138 5.5298E+00 1.710 31.7 6797 1.301 0.148 -2.5260E-01 -999.999 -1000.0 6210 1.261 0.157 -3.8891E+00 -999.999 -1000.0 4457 1.226 0.166 -3.6901E+00 -999.999 -1000.0 1785 1.196 0.175 4.0893E+00 1.408 25.9 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 3**2 15**3 105**4 502 6.640 1.044 1.041 0.985 498 4.125 1.014 1.132 1.241 504 3.219 1.273 1.797 2.631 497 2.728 1.109 1.845 3.884 503 2.409 1.086 1.622 2.825 503 2.180 1.214 1.352 1.374 505 2.006 1.184 1.549 1.862 497 1.868 1.089 1.065 0.944 497 1.755 1.203 2.230 4.914 506 1.661 1.372 2.015 2.855 502 1.580 1.248 1.585 2.240 503 1.510 2.882 7.276 27.196 492 1.448 3.467 4.349 7.643 512 1.393 7.545 3.506 19.830 492 1.344 27.756 34.322 253.565 387 1.261 6027.941 2191752.854731840033.189 260 1.226 1417.698 -1885.357 433486.398 8710 overall 3.911 4.437 32.060 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 2**2 6**3 24**4 979 6.640 1.084 1.332 1.717 1930 4.125 1.030 1.085 1.174 2578 3.219 1.114 1.494 2.290 3070 2.728 1.100 1.304 1.650 3544 2.409 1.132 1.351 1.626 3933 2.180 1.159 1.479 1.964 4287 2.006 1.219 1.632 2.295 4605 1.868 1.201 1.601 2.323 4944 1.755 1.254 1.686 2.376 5235 1.661 1.382 2.213 4.057 5511 1.580 1.482 2.103 3.153 5779 1.510 2.454 3.959 7.316 6056 1.448 3.285 5.319 11.479 6285 1.393 7.179 9.410 39.853 6466 1.344 21.568 32.692 298.599 6350 1.301 1000.258 81523.329 31576402.246 1682 1.196 112.228 353.703 7218.375 83254 overall 5.497 11.871 174.570 ======= CUMULATIVE INTENSITY DISTRIBUTION ======= DEFINITIONS: = mean reflection intensity Na(Z)exp = expected number of acentric reflections with I <= Z* Na(Z)obs = observed number of acentric reflections with I <= Z* Nc(Z)exp = expected number of centric reflections with I <= Z* Nc(Z)obs = observed number of centric reflections with I <= Z* Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0) # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 502 6.640 0.90 0.96 0.97 0.96 0.99 0.98 0.97 0.98 0.98 0.99 498 4.125 1.05 0.98 1.03 1.03 1.01 1.02 1.02 1.02 1.01 1.01 504 3.219 1.09 1.03 1.01 1.01 0.99 0.99 1.01 1.00 0.99 1.00 497 2.728 0.98 1.02 1.05 1.05 1.04 1.03 1.04 1.05 1.04 1.04 503 2.409 1.05 1.08 1.04 1.00 1.01 1.02 1.02 1.03 1.01 1.03 503 2.180 1.08 1.03 1.05 1.07 1.04 1.04 1.03 1.02 1.02 1.01 505 2.006 1.20 1.16 1.17 1.15 1.14 1.13 1.11 1.10 1.07 1.09 497 1.868 1.13 1.08 1.08 1.08 1.04 1.02 1.01 1.01 1.01 1.00 497 1.755 1.22 1.05 1.00 1.02 1.02 1.03 1.03 1.05 1.04 1.05 506 1.661 1.23 1.06 1.02 1.03 1.02 1.03 1.03 1.05 1.08 1.07 502 1.580 1.31 1.08 1.03 0.98 0.96 0.97 0.99 1.02 1.00 1.00 503 1.510 1.68 1.26 1.10 1.02 0.99 0.98 0.96 0.94 0.92 0.91 492 1.448 1.69 1.26 1.10 1.01 0.96 0.92 0.89 0.85 0.84 0.84 512 1.393 1.85 1.36 1.14 1.03 0.94 0.90 0.85 0.82 0.79 0.78 492 1.344 1.90 1.36 1.15 1.02 0.93 0.88 0.83 0.79 0.77 0.75 387 1.261 1.94 1.39 1.15 1.03 0.95 0.89 0.84 0.80 0.77 0.74 260 1.226 2.15 1.55 1.28 1.13 1.03 0.96 0.91 0.87 0.84 0.81 8710 overall 1.26 1.07 1.01 0.97 0.94 0.93 0.92 0.91 0.90 0.90 Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0) # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 979 6.640 0.96 1.06 1.11 1.04 1.04 1.05 1.04 1.05 1.04 1.04 1930 4.125 0.86 0.97 0.95 0.97 0.99 0.99 1.01 1.01 1.02 1.00 2578 3.219 1.04 1.00 0.99 1.02 1.03 1.03 1.05 1.05 1.06 1.05 3070 2.728 1.00 1.04 1.06 1.08 1.06 1.04 1.03 1.02 1.01 1.01 3544 2.409 1.19 1.11 1.08 1.08 1.06 1.05 1.05 1.03 1.03 1.03 3933 2.180 1.24 1.19 1.17 1.16 1.12 1.10 1.08 1.06 1.06 1.05 4287 2.006 1.26 1.21 1.17 1.14 1.12 1.10 1.08 1.06 1.05 1.05 4605 1.868 1.53 1.23 1.17 1.14 1.10 1.09 1.08 1.07 1.06 1.04 4944 1.755 1.64 1.27 1.15 1.12 1.10 1.08 1.06 1.05 1.03 1.03 5235 1.661 1.97 1.37 1.23 1.15 1.11 1.09 1.07 1.05 1.03 1.02 5511 1.580 2.46 1.54 1.27 1.15 1.08 1.05 1.02 1.01 1.00 0.99 5779 1.510 3.67 2.06 1.55 1.30 1.16 1.06 1.00 0.97 0.94 0.92 6056 1.448 3.93 2.18 1.60 1.32 1.15 1.05 0.99 0.94 0.90 0.88 6285 1.393 4.16 2.25 1.62 1.32 1.14 1.02 0.94 0.88 0.84 0.81 6466 1.344 4.81 2.55 1.81 1.44 1.23 1.08 0.98 0.92 0.86 0.82 6350 1.301 5.35 2.81 1.96 1.54 1.29 1.13 1.01 0.92 0.86 0.81 1682 1.196 5.11 2.71 1.90 1.50 1.26 1.10 1.00 0.92 0.86 0.81 83254 overall 2.48 1.54 1.24 1.09 1.00 0.94 0.90 0.87 0.85 0.83 List of 500 reflections *NOT* obeying Wilson distribution (Z> 10.0) h k l RES Z Intensity Sigma 34 14 66 1.29 861.69 -0.2177E+03 0.1165E+03 "alien" 44 6 53 1.30 723.30 -0.1827E+03 0.6144E+02 "alien" 51 14 34 1.29 709.74 -0.1793E+03 0.7553E+02 "alien" 43 16 51 1.30 696.22 -0.1759E+03 0.8637E+02 "alien" 41 2 59 1.30 683.92 -0.1728E+03 0.6484E+02 "alien" 31 1 72 1.29 655.17 -0.1655E+03 0.8348E+02 "alien" 45 35 15 1.28 635.84 -0.1606E+03 0.7336E+02 "alien" 31 16 68 1.29 634.18 -0.1602E+03 0.8635E+02 "alien" 47 33 8 1.29 623.19 -0.1574E+03 0.9767E+02 "alien" 32 18 65 1.30 615.69 -0.1555E+03 0.8717E+02 "alien" 48 21 35 1.29 581.24 -0.1468E+03 0.7232E+02 "alien" 35 7 65 1.32 571.20 -0.1443E+03 0.7948E+02 "alien" 36 22 58 1.29 570.66 -0.1441E+03 0.7867E+02 "alien" 34 21 62 1.29 565.84 -0.1429E+03 0.8246E+02 "alien" 36 2 66 1.30 556.10 -0.1405E+03 0.8499E+02 "alien" 51 25 14 1.29 553.53 -0.1398E+03 0.6205E+02 "alien" 34 16 63 1.31 526.53 -0.1330E+03 0.1141E+03 "alien" 38 9 63 1.29 524.85 -0.1326E+03 0.7591E+02 "alien" 42 11 55 1.30 523.84 -0.1323E+03 0.6229E+02 "alien" 19 12 79 1.29 514.67 -0.1300E+03 0.6893E+02 "alien" 33 2 68 1.32 513.47 -0.1297E+03 0.9007E+02 "alien" 49 21 32 1.29 509.49 -0.1287E+03 0.5439E+02 "alien" 30 2 73 1.29 508.19 -0.1284E+03 0.7021E+02 "alien" 37 1 65 1.30 504.27 -0.1274E+03 0.9392E+02 "alien" 36 27 52 1.30 499.42 -0.1262E+03 0.1293E+03 "alien" 39 17 58 1.29 497.41 -0.1256E+03 0.1215E+03 "alien" 33 27 55 1.32 496.58 -0.1254E+03 0.6669E+02 "alien" 35 20 60 1.30 490.88 -0.1240E+03 0.8795E+02 "alien" 31 16 67 1.30 484.11 -0.1223E+03 0.8399E+02 "alien" 27 13 73 1.29 483.51 -0.1221E+03 0.8174E+02 "alien" 48 3 48 1.28 481.52 -0.1216E+03 0.6559E+02 "alien" 42 19 50 1.30 480.49 -0.1214E+03 0.8145E+02 "alien" 47 30 22 1.29 471.58 -0.1191E+03 0.6224E+02 "alien" 36 1 67 1.29 467.31 -0.1180E+03 0.7965E+02 "alien" 38 19 58 1.29 466.41 -0.1178E+03 0.8595E+02 "alien" 41 17 53 1.30 463.80 -0.1172E+03 0.8174E+02 "alien" 35 16 63 1.30 457.45 -0.1156E+03 0.1172E+03 "alien" 34 12 67 1.29 451.41 -0.1140E+03 0.8393E+02 "alien" 47 22 37 1.29 450.32 -0.1137E+03 0.5920E+02 "alien" 25 9 75 1.30 449.81 -0.1136E+03 0.7058E+02 "alien" 30 3 71 1.31 447.38 -0.1130E+03 0.6771E+02 "alien" 41 3 60 1.29 446.19 -0.1127E+03 0.6219E+02 "alien" 42 18 52 1.29 444.99 -0.1124E+03 0.1369E+03 "alien" 33 21 62 1.30 444.12 -0.1122E+03 0.8050E+02 "alien" 41 11 55 1.32 440.43 -0.1113E+03 0.6116E+02 "alien" 38 14 60 1.30 437.56 -0.1105E+03 0.8115E+02 "alien" 32 12 69 1.29 437.09 -0.1104E+03 0.1123E+03 "alien" 48 11 43 1.30 436.55 -0.1103E+03 0.6469E+02 "alien" 40 27 46 1.30 435.97 -0.1101E+03 0.7111E+02 "alien" 36 18 60 1.30 435.17 -0.1099E+03 0.8392E+02 "alien" 30 18 68 1.29 434.93 -0.1099E+03 0.8735E+02 "alien" 36 3 65 1.31 434.46 -0.1097E+03 0.6711E+02 "alien" 35 23 58 1.30 434.32 -0.1097E+03 0.9117E+02 "alien" 44 21 44 1.30 433.18 -0.1094E+03 0.5957E+02 "alien" 24 20 71 1.30 432.90 -0.1093E+03 0.6421E+02 "alien" 40 11 57 1.31 432.65 -0.1093E+03 0.6322E+02 "alien" 39 20 54 1.30 431.06 -0.1089E+03 0.8345E+02 "alien" 46 13 48 1.29 430.76 -0.1088E+03 0.1190E+03 "alien" 45 20 44 1.29 428.13 -0.1081E+03 0.6425E+02 "alien" 36 18 61 1.29 428.12 -0.1081E+03 0.8848E+02 "alien" 26 20 68 1.32 425.29 -0.1074E+03 0.8427E+02 "alien" 46 34 9 1.29 417.14 -0.1054E+03 0.7165E+02 "alien" 40 18 54 1.30 416.66 -0.1052E+03 0.1169E+03 "alien" 40 3 61 1.29 414.03 -0.1046E+03 0.6545E+02 "alien" 33 15 65 1.31 413.42 -0.1044E+03 0.1174E+03 "alien" 18 17 77 1.29 412.91 -0.1043E+03 0.6683E+02 "alien" 34 3 68 1.30 409.60 -0.1035E+03 0.6526E+02 "alien" 43 11 54 1.29 404.06 -0.1021E+03 0.7885E+02 "alien" 32 18 66 1.29 403.71 -0.1020E+03 0.8479E+02 "alien" 50 13 36 1.30 402.89 -0.1018E+03 0.8627E+02 "alien" 57 3 14 1.28 402.73 -0.1017E+03 0.4967E+02 "alien" 48 22 34 1.29 402.52 -0.1017E+03 0.5220E+02 "alien" 53 3 31 1.30 401.03 -0.1013E+03 0.4781E+02 "alien" 18 2 81 1.29 398.50 -0.1007E+03 0.5013E+02 "alien" 45 35 11 1.29 397.80 -0.1005E+03 0.1024E+03 "alien" 44 2 54 1.30 395.39 -0.9987E+02 0.6056E+02 "alien" 27 2 76 1.28 394.55 -0.9966E+02 0.7096E+02 "alien" 35 15 65 1.28 393.29 -0.9934E+02 0.1186E+03 "alien" 34 22 61 1.29 391.87 -0.9898E+02 0.8177E+02 "alien" 35 26 55 1.30 391.10 -0.9879E+02 0.9058E+02 "alien" 38 1 65 1.28 390.79 -0.9871E+02 0.7434E+02 "alien" 36 20 58 1.31 390.47 -0.9863E+02 0.8729E+02 "alien" 43 8 56 1.29 389.74 -0.9845E+02 0.6426E+02 "alien" 49 12 41 1.29 388.80 -0.9821E+02 0.6297E+02 "alien" 41 18 54 1.29 387.40 -0.9785E+02 0.1192E+03 "alien" 48 8 44 1.30 384.86 -0.9721E+02 0.5887E+02 "alien" 42 6 58 1.29 383.78 -0.9694E+02 0.6645E+02 "alien" 36 24 55 1.30 383.66 -0.9691E+02 0.8026E+02 "alien" 32 31 53 1.30 382.41 -0.9659E+02 0.5843E+02 "alien" 39 18 54 1.32 382.36 -0.9658E+02 0.8123E+02 "alien" 47 14 45 1.29 381.48 -0.9636E+02 0.8438E+02 "alien" 16 15 79 1.29 381.13 -0.9627E+02 0.5025E+02 "alien" 42 22 49 1.29 380.46 -0.9610E+02 0.6612E+02 "alien" 39 15 56 1.32 380.13 -0.9602E+02 0.6370E+02 "alien" 44 30 33 1.29 379.49 -0.9586E+02 0.4596E+02 "alien" 38 20 57 1.29 379.14 -0.9577E+02 0.8796E+02 "alien" 35 12 66 1.28 377.22 -0.9528E+02 0.1286E+03 "alien" 47 30 21 1.29 375.02 -0.9473E+02 0.4786E+02 "alien" 44 19 47 1.29 373.89 -0.9444E+02 0.8892E+02 "alien" 27 11 74 1.29 373.81 -0.9442E+02 0.5516E+02 "alien" 40 9 61 1.28 373.69 -0.9439E+02 0.7900E+02 "alien" 27 8 75 1.29 371.68 -0.9389E+02 0.5917E+02 "alien" 55 17 1 1.29 371.34 -0.9380E+02 0.5158E+02 "alien" 56 1 15 1.31 369.83 -0.9342E+02 0.4244E+02 "alien" 37 25 51 1.32 368.91 -0.9319E+02 0.5775E+02 "alien" 19 17 76 1.30 368.51 -0.9308E+02 0.7015E+02 "alien" 32 15 66 1.31 368.45 -0.9307E+02 0.8381E+02 "alien" 23 13 76 1.29 367.42 -0.9281E+02 0.5608E+02 "alien" 40 14 56 1.31 365.22 -0.9225E+02 0.6550E+02 "alien" 41 19 53 1.29 365.08 -0.9222E+02 0.1018E+03 "alien" 36 34 44 1.29 363.81 -0.9190E+02 0.5860E+02 "alien" 55 10 20 1.29 362.05 -0.9145E+02 0.5780E+02 "alien" 24 9 75 1.31 361.82 -0.9139E+02 0.6714E+02 "alien" 32 9 69 1.30 361.38 -0.9128E+02 0.5202E+02 "alien" 41 7 58 1.30 360.91 -0.9117E+02 0.6206E+02 "alien" 31 2 72 1.29 358.18 -0.9047E+02 0.7030E+02 "alien" 35 3 68 1.29 357.34 -0.9026E+02 0.6944E+02 "alien" 38 21 54 1.31 355.79 -0.8987E+02 0.8805E+02 "alien" 29 22 67 1.28 355.44 -0.8978E+02 0.8292E+02 "alien" 32 22 61 1.31 355.03 -0.8968E+02 0.6023E+02 "alien" 42 11 56 1.29 354.53 -0.8955E+02 0.6406E+02 "alien" 44 1 52 1.32 354.48 -0.8954E+02 0.6455E+02 "alien" 40 26 49 1.28 352.95 -0.8915E+02 0.1367E+03 "alien" 35 24 57 1.30 352.80 -0.8912E+02 0.7987E+02 "alien" 25 13 74 1.30 351.23 -0.8872E+02 0.5358E+02 "alien" 29 2 73 1.30 351.14 -0.8870E+02 0.6811E+02 "alien" 28 2 75 1.29 350.11 -0.8844E+02 0.7150E+02 "alien" 47 11 45 1.30 349.64 -0.8832E+02 0.5915E+02 "alien" 12 7 82 1.31 349.42 -0.8826E+02 0.4047E+02 "alien" 31 24 61 1.31 349.27 -0.8822E+02 0.6836E+02 "alien" 26 6 75 1.30 348.17 -0.8795E+02 0.5401E+02 "alien" 37 30 47 1.30 348.10 -0.8793E+02 0.5405E+02 "alien" 28 9 72 1.31 347.89 -0.8788E+02 0.6060E+02 "alien" 31 23 63 1.30 347.57 -0.8779E+02 0.6846E+02 "alien" 30 19 66 1.31 346.74 -0.8758E+02 0.5959E+02 "alien" 29 16 69 1.30 346.64 -0.8756E+02 0.8167E+02 "alien" 19 11 79 1.29 346.44 -0.8751E+02 0.7937E+02 "alien" 46 33 7 1.31 346.42 -0.8750E+02 0.6123E+02 "alien" 39 27 49 1.29 346.34 -0.8748E+02 0.7770E+02 "alien" 42 28 37 1.32 345.83 -0.8736E+02 0.5702E+02 "alien" 23 18 74 1.29 345.56 -0.8729E+02 0.6264E+02 "alien" 27 14 72 1.30 344.87 -0.8711E+02 0.8416E+02 "alien" 18 12 79 1.29 344.71 -0.8707E+02 0.5878E+02 "alien" 42 35 26 1.29 344.63 -0.8705E+02 0.5362E+02 "alien" 52 12 32 1.29 344.58 -0.8704E+02 0.5308E+02 "alien" 45 28 34 1.29 343.30 -0.8672E+02 0.5527E+02 "alien" 44 4 55 1.29 342.15 -0.8643E+02 0.6257E+02 "alien" 39 27 47 1.30 341.39 -0.8623E+02 0.6816E+02 "alien" 51 17 31 1.29 340.83 -0.8609E+02 0.5098E+02 "alien" 40 8 59 1.30 340.76 -0.8607E+02 0.7508E+02 "alien" 52 14 28 1.30 340.67 -0.8605E+02 0.4585E+02 "alien" 45 1 54 1.28 340.63 -0.8604E+02 0.8570E+02 "alien" 26 2 74 1.32 339.67 -0.8580E+02 0.5316E+02 "alien" 37 16 60 1.30 338.29 -0.8545E+02 0.8337E+02 "alien" 38 2 62 1.32 338.11 -0.8541E+02 0.9389E+02 "alien" 26 1 77 1.28 336.67 -0.8504E+02 0.8729E+02 "alien" 47 24 32 1.30 336.60 -0.8502E+02 0.5358E+02 "alien" 34 18 63 1.30 336.33 -0.8496E+02 0.8590E+02 "alien" 37 17 59 1.31 336.31 -0.8495E+02 0.1105E+03 "alien" 29 26 63 1.29 335.88 -0.8484E+02 0.5983E+02 "alien" 35 9 64 1.32 334.19 -0.8442E+02 0.5584E+02 "alien" 24 21 69 1.32 333.33 -0.8420E+02 0.6581E+02 "alien" 45 1 52 1.30 331.88 -0.8383E+02 0.7019E+02 "alien" 36 6 67 1.28 331.32 -0.8369E+02 0.6503E+02 "alien" 46 32 12 1.31 331.18 -0.8365E+02 0.5280E+02 "alien" 51 17 30 1.29 328.31 -0.8293E+02 0.4833E+02 "alien" 40 34 33 1.30 326.78 -0.8254E+02 0.4515E+02 "alien" 11 3 83 1.30 325.25 -0.8216E+02 0.4060E+02 "alien" 36 1 66 1.30 324.90 -0.8207E+02 0.9336E+02 "alien" 48 30 12 1.30 323.92 -0.8182E+02 0.6241E+02 "alien" 35 16 64 1.29 322.99 -0.8159E+02 0.8647E+02 "alien" 54 5 29 1.29 322.24 -0.8140E+02 0.5552E+02 "alien" 45 19 46 1.28 322.15 -0.8137E+02 0.8281E+02 "alien" 49 12 42 1.28 321.90 -0.8131E+02 0.6581E+02 "alien" 49 19 35 1.29 321.49 -0.8121E+02 0.1312E+03 "alien" 47 32 13 1.29 321.43 -0.8119E+02 0.6127E+02 "alien" 51 21 24 1.29 321.43 -0.8119E+02 0.5286E+02 "alien" 28 4 73 1.31 321.32 -0.8116E+02 0.5238E+02 "alien" 49 27 12 1.31 320.97 -0.8108E+02 0.4387E+02 "alien" 23 21 72 1.29 320.79 -0.8103E+02 0.6015E+02 "alien" 51 16 29 1.31 319.94 -0.8081E+02 0.4342E+02 "alien" 52 23 16 1.28 319.92 -0.8081E+02 0.6385E+02 "alien" 30 17 67 1.31 319.31 -0.8066E+02 0.6894E+02 "alien" 40 16 57 1.29 319.25 -0.8064E+02 0.8609E+02 "alien" 44 36 15 1.29 318.46 -0.8044E+02 0.5783E+02 "alien" 37 20 58 1.29 317.98 -0.8032E+02 0.8642E+02 "alien" 43 15 51 1.30 316.94 -0.8006E+02 0.6563E+02 "alien" 50 24 22 1.29 316.80 -0.8002E+02 0.5598E+02 "alien" 29 5 72 1.31 316.78 -0.8002E+02 0.5322E+02 "alien" 9 4 83 1.31 315.99 -0.7982E+02 0.4498E+02 "alien" 51 12 32 1.31 315.06 -0.7958E+02 0.5398E+02 "alien" 46 1 49 1.31 315.02 -0.7957E+02 0.7039E+02 "alien" 47 1 50 1.28 314.76 -0.7951E+02 0.6945E+02 "alien" 35 1 67 1.30 313.94 -0.7930E+02 0.7722E+02 "alien" 56 1 19 1.29 313.36 -0.7915E+02 0.4374E+02 "alien" 54 16 6 1.32 313.08 -0.7908E+02 0.4432E+02 "alien" 45 7 52 1.29 312.60 -0.7896E+02 0.6196E+02 "alien" 51 26 13 1.28 312.45 -0.7892E+02 0.8049E+02 "alien" 36 9 66 1.28 311.94 -0.7880E+02 0.9992E+02 "alien" 23 21 70 1.32 311.08 -0.7858E+02 0.5966E+02 "alien" 47 29 25 1.29 310.61 -0.7846E+02 0.4745E+02 "alien" 46 10 49 1.29 309.37 -0.7814E+02 0.8071E+02 "alien" 42 33 33 1.28 309.07 -0.7807E+02 0.5310E+02 "alien" 22 21 73 1.29 308.89 -0.7803E+02 0.5952E+02 "alien" 28 18 70 1.29 308.33 -0.7788E+02 0.7185E+02 "alien" 39 14 58 1.30 308.22 -0.7786E+02 0.8057E+02 "alien" 21 4 80 1.28 308.09 -0.7782E+02 0.5366E+02 "alien" 43 19 50 1.28 308.06 -0.7781E+02 0.9942E+02 "alien" 49 30 3 1.29 307.85 -0.7776E+02 0.4782E+02 "alien" 47 32 9 1.30 307.67 -0.7772E+02 0.9268E+02 "alien" 18 16 78 1.29 307.63 -0.7771E+02 0.5932E+02 "alien" 33 13 67 1.29 307.34 -0.7763E+02 0.1205E+03 "alien" 42 38 5 1.31 307.32 -0.7763E+02 0.8248E+02 "alien" 19 1 80 1.30 306.56 -0.7744E+02 0.5565E+02 "alien" 57 8 7 1.29 306.49 -0.7742E+02 0.4874E+02 "alien" 38 31 45 1.29 306.07 -0.7731E+02 0.5884E+02 "alien" 35 20 61 1.29 305.83 -0.7725E+02 0.8312E+02 "alien" 45 26 35 1.30 305.57 -0.7719E+02 0.5224E+02 "alien" 34 16 64 1.30 305.30 -0.7712E+02 0.8450E+02 "alien" 46 3 51 1.29 304.80 -0.7699E+02 0.5996E+02 "alien" 36 26 54 1.29 304.26 -0.7685E+02 0.1254E+03 "alien" 54 2 30 1.29 303.29 -0.7661E+02 0.4421E+02 "alien" 51 18 24 1.32 302.63 -0.7644E+02 0.3891E+02 "alien" 42 28 42 1.28 302.26 -0.7635E+02 0.6402E+02 "alien" 57 6 6 1.29 302.11 -0.7631E+02 0.4841E+02 "alien" 39 2 63 1.29 301.59 -0.7618E+02 0.6750E+02 "alien" 49 13 40 1.29 301.36 -0.7612E+02 0.6952E+02 "alien" 27 26 65 1.29 301.27 -0.7610E+02 0.5886E+02 "alien" 36 18 62 1.28 300.06 -0.7579E+02 0.8445E+02 "alien" 46 31 20 1.30 299.79 -0.7573E+02 0.4976E+02 "alien" 49 26 17 1.31 299.70 -0.7570E+02 0.5188E+02 "alien" 18 5 81 1.29 299.66 -0.7569E+02 0.4661E+02 "alien" 56 2 19 1.29 299.41 -0.7563E+02 0.4578E+02 "alien" 44 14 50 1.30 298.80 -0.7548E+02 0.1082E+03 "alien" 57 3 15 1.28 298.72 -0.7546E+02 0.5184E+02 "alien" 48 14 43 1.29 298.25 -0.7534E+02 0.8154E+02 "alien" 38 16 59 1.30 296.95 -0.7501E+02 0.8261E+02 "alien" 52 6 32 1.31 296.78 -0.7497E+02 0.5024E+02 "alien" 25 9 76 1.29 296.66 -0.7493E+02 0.5357E+02 "alien" 49 30 11 1.28 296.52 -0.7490E+02 0.6451E+02 "alien" 24 21 70 1.31 296.34 -0.7485E+02 0.5681E+02 "alien" 48 26 22 1.31 295.96 -0.7476E+02 0.4726E+02 "alien" 27 9 73 1.31 295.88 -0.7474E+02 0.7079E+02 "alien" 36 21 56 1.32 295.68 -0.7469E+02 0.6924E+02 "alien" 35 18 61 1.31 295.65 -0.7468E+02 0.8530E+02 "alien" 12 8 81 1.32 295.61 -0.7467E+02 0.3992E+02 "alien" 55 16 9 1.29 295.28 -0.7459E+02 0.4164E+02 "alien" 49 31 3 1.28 295.20 -0.7457E+02 0.7255E+02 "alien" 35 17 63 1.29 294.93 -0.7450E+02 0.8241E+02 "alien" 44 9 51 1.31 294.89 -0.7449E+02 0.6195E+02 "alien" 53 14 28 1.28 294.72 -0.7444E+02 0.5132E+02 "alien" 34 14 65 1.30 294.61 -0.7442E+02 0.7793E+02 "alien" 15 13 80 1.29 294.40 -0.7436E+02 0.4805E+02 "alien" 41 39 15 1.29 294.07 -0.7428E+02 0.4818E+02 "alien" 48 19 36 1.30 293.61 -0.7416E+02 0.9740E+02 "alien" 10 3 84 1.29 293.52 -0.7414E+02 0.4104E+02 "alien" 28 11 72 1.30 292.84 -0.7397E+02 0.5372E+02 "alien" 46 32 16 1.30 292.43 -0.7387E+02 0.4762E+02 "alien" 22 9 78 1.29 291.21 -0.7356E+02 0.5956E+02 "alien" 36 8 66 1.29 291.11 -0.7353E+02 0.6904E+02 "alien" 50 17 34 1.29 291.02 -0.7351E+02 0.7642E+02 "alien" 45 16 48 1.29 290.88 -0.7347E+02 0.1087E+03 "alien" 28 20 69 1.29 290.86 -0.7347E+02 0.8662E+02 "alien" 49 2 43 1.30 290.69 -0.7343E+02 0.4985E+02 "alien" 41 5 60 1.29 290.56 -0.7339E+02 0.6653E+02 "alien" 37 26 52 1.30 290.16 -0.7329E+02 0.8332E+02 "alien" 47 20 39 1.29 289.75 -0.7319E+02 0.6683E+02 "alien" 36 19 59 1.31 289.64 -0.7316E+02 0.8511E+02 "alien" 39 5 60 1.32 288.72 -0.7293E+02 0.6530E+02 "alien" 43 28 39 1.29 288.68 -0.7292E+02 0.5283E+02 "alien" 32 9 70 1.29 288.64 -0.7291E+02 0.8427E+02 "alien" 40 4 62 1.28 288.30 -0.7282E+02 0.6418E+02 "alien" 42 23 45 1.31 288.21 -0.7280E+02 0.5700E+02 "alien" 42 33 28 1.31 287.97 -0.7274E+02 0.4509E+02 "alien" 56 6 2 1.32 287.68 -0.7267E+02 0.4201E+02 "alien" 22 17 74 1.30 287.51 -0.7262E+02 0.7124E+02 "alien" 33 23 59 1.31 287.48 -0.7262E+02 0.5738E+02 "alien" 57 8 10 1.28 287.17 -0.7254E+02 0.5905E+02 "alien" 23 11 76 1.30 286.92 -0.7248E+02 0.5579E+02 "alien" 28 10 71 1.32 285.77 -0.7219E+02 0.5947E+02 "alien" 42 25 45 1.29 285.41 -0.7209E+02 0.5649E+02 "alien" 27 18 71 1.29 285.33 -0.7207E+02 0.8832E+02 "alien" 45 25 38 1.29 284.35 -0.7183E+02 0.5155E+02 "alien" 40 32 35 1.32 283.90 -0.7171E+02 0.5122E+02 "alien" 37 26 54 1.28 283.80 -0.7169E+02 0.1066E+03 "alien" 24 19 71 1.31 283.58 -0.7163E+02 0.6823E+02 "alien" 46 33 6 1.31 282.90 -0.7146E+02 0.5748E+02 "alien" 52 10 31 1.31 281.71 -0.7116E+02 0.6922E+02 "alien" 38 16 57 1.32 281.56 -0.7112E+02 0.8374E+02 "alien" 35 25 55 1.31 280.97 -0.7097E+02 0.7142E+02 "alien" 35 12 63 1.32 280.72 -0.7091E+02 0.4952E+02 "alien" 22 15 74 1.32 280.59 -0.7088E+02 0.5318E+02 "alien" 41 39 19 1.28 280.40 -0.7083E+02 0.5265E+02 "alien" 38 11 60 1.31 280.36 -0.7082E+02 0.5030E+02 "alien" 28 26 64 1.29 280.11 -0.7076E+02 0.6120E+02 "alien" 15 10 80 1.31 280.02 -0.7073E+02 0.4517E+02 "alien" 43 38 12 1.28 279.65 -0.7064E+02 0.8112E+02 "alien" 36 5 67 1.28 279.53 -0.7061E+02 0.6822E+02 "alien" 47 12 46 1.29 279.26 -0.7054E+02 0.6870E+02 "alien" 27 24 64 1.32 278.80 -0.7042E+02 0.7008E+02 "alien" 43 32 32 1.29 278.67 -0.7039E+02 0.5039E+02 "alien" 48 18 39 1.29 278.59 -0.7037E+02 0.6113E+02 "alien" 57 7 4 1.29 278.16 -0.7026E+02 0.4497E+02 "alien" 37 15 62 1.29 278.04 -0.7023E+02 0.8109E+02 "alien" 41 23 46 1.32 276.84 -0.6993E+02 0.5713E+02 "alien" 28 24 64 1.31 276.82 -0.6992E+02 0.6812E+02 "alien" 43 12 54 1.29 276.73 -0.6990E+02 0.1024E+03 "alien" 46 29 22 1.32 276.68 -0.6989E+02 0.5068E+02 "alien" 45 18 45 1.30 276.36 -0.6981E+02 0.5781E+02 "alien" 31 20 63 1.32 275.88 -0.6969E+02 0.5606E+02 "alien" 22 8 78 1.29 275.65 -0.6963E+02 0.5357E+02 "alien" 44 2 55 1.29 274.53 -0.6935E+02 0.6175E+02 "alien" 55 17 2 1.29 274.42 -0.6932E+02 0.5445E+02 "alien" 31 11 71 1.28 273.65 -0.6912E+02 0.1202E+03 "alien" 43 37 14 1.29 273.00 -0.6896E+02 0.6106E+02 "alien" 38 15 59 1.30 272.78 -0.6890E+02 0.7885E+02 "alien" 44 19 46 1.30 272.53 -0.6884E+02 0.7077E+02 "alien" 36 16 60 1.32 272.50 -0.6883E+02 0.8039E+02 "alien" 37 12 63 1.29 272.29 -0.6878E+02 0.1196E+03 "alien" 30 11 71 1.29 272.26 -0.6877E+02 0.5838E+02 "alien" 33 21 63 1.29 271.66 -0.6862E+02 0.8401E+02 "alien" 38 20 55 1.31 271.04 -0.6846E+02 0.8317E+02 "alien" 31 13 70 1.28 270.80 -0.6840E+02 0.8359E+02 "alien" 51 26 8 1.29 270.79 -0.6840E+02 0.4486E+02 "alien" 42 14 53 1.31 269.79 -0.6815E+02 0.8224E+02 "alien" 15 14 80 1.29 269.70 -0.6812E+02 0.4455E+02 "alien" 36 34 42 1.30 269.53 -0.6808E+02 0.4110E+02 "alien" 31 30 55 1.31 269.41 -0.6805E+02 0.5791E+02 "alien" 42 29 38 1.30 269.34 -0.6803E+02 0.4686E+02 "alien" 48 3 45 1.31 268.27 -0.6776E+02 0.5223E+02 "alien" 32 4 69 1.31 268.27 -0.6776E+02 0.6463E+02 "alien" 22 15 76 1.29 268.23 -0.6775E+02 0.7155E+02 "alien" 41 11 57 1.30 267.73 -0.6763E+02 0.7289E+02 "alien" 27 23 68 1.28 267.48 -0.6756E+02 0.6063E+02 "alien" 26 19 70 1.30 267.46 -0.6756E+02 0.6754E+02 "alien" 55 5 22 1.30 266.00 -0.6719E+02 0.5107E+02 "alien" 45 12 49 1.30 265.81 -0.6714E+02 0.5992E+02 "alien" 40 37 25 1.30 265.46 -0.6705E+02 0.4799E+02 "alien" 47 22 34 1.31 265.37 -0.6703E+02 0.4929E+02 "alien" 38 2 64 1.29 265.05 -0.6695E+02 0.6356E+02 "alien" 43 19 48 1.30 264.59 -0.6683E+02 0.6975E+02 "alien" 48 26 20 1.32 264.28 -0.6676E+02 0.5000E+02 "alien" 47 32 7 1.30 263.82 -0.6664E+02 0.6234E+02 "alien" 16 5 80 1.32 263.19 -0.6648E+02 0.3855E+02 "alien" 33 25 58 1.31 262.53 -0.6631E+02 0.6939E+02 "alien" 48 23 33 1.29 262.41 -0.6628E+02 0.5774E+02 "alien" 49 3 41 1.32 262.19 -0.6623E+02 0.4442E+02 "alien" 54 12 26 1.28 261.86 -0.6614E+02 0.5142E+02 "alien" 39 12 60 1.29 261.71 -0.6611E+02 0.1188E+03 "alien" 29 6 72 1.31 261.65 -0.6609E+02 0.5157E+02 "alien" 34 28 56 1.28 261.41 -0.6603E+02 0.7382E+02 "alien" 32 16 66 1.30 260.86 -0.6589E+02 0.8371E+02 "alien" 57 4 12 1.29 260.34 -0.6576E+02 0.4806E+02 "alien" 39 22 53 1.30 260.33 -0.6576E+02 0.8369E+02 "alien" 40 39 9 1.32 260.05 -0.6569E+02 0.4661E+02 "alien" 17 7 81 1.29 259.44 -0.6553E+02 0.4767E+02 "alien" 52 13 31 1.29 259.21 -0.6547E+02 0.6426E+02 "alien" 22 15 75 1.30 259.07 -0.6544E+02 0.6002E+02 "alien" 48 13 39 1.32 258.91 -0.6540E+02 0.4451E+02 "alien" 47 10 45 1.31 258.67 -0.6534E+02 0.5405E+02 "alien" 41 31 40 1.28 258.46 -0.6529E+02 0.5112E+02 "alien" 25 20 69 1.32 258.15 -0.6521E+02 0.6416E+02 "alien" 46 18 41 1.31 257.96 -0.6516E+02 0.5746E+02 "alien" 28 25 64 1.30 257.69 -0.6509E+02 0.5861E+02 "alien" 56 13 6 1.29 257.62 -0.6507E+02 0.4177E+02 "alien" 23 16 74 1.30 257.54 -0.6505E+02 0.6000E+02 "alien" 57 2 15 1.28 256.56 -0.6481E+02 0.4834E+02 "alien" 30 29 58 1.30 256.45 -0.6478E+02 0.5996E+02 "alien" 44 28 32 1.32 255.96 -0.6465E+02 0.5125E+02 "alien" 46 31 24 1.29 255.45 -0.6453E+02 0.4612E+02 "alien" 37 22 56 1.30 254.42 -0.6427E+02 0.7729E+02 "alien" 29 9 71 1.31 254.42 -0.6427E+02 0.6056E+02 "alien" 53 2 33 1.29 253.53 -0.6404E+02 0.4426E+02 "alien" 31 12 68 1.31 253.33 -0.6399E+02 0.5209E+02 "alien" 42 37 9 1.32 253.26 -0.6397E+02 0.4968E+02 "alien" 34 6 68 1.30 252.83 -0.6386E+02 0.6528E+02 "alien" 39 16 56 1.31 252.67 -0.6382E+02 0.7979E+02 "alien" 51 26 7 1.29 252.43 -0.6376E+02 0.4514E+02 "alien" 49 13 41 1.29 252.16 -0.6369E+02 0.6530E+02 "alien" 51 11 37 1.29 251.91 -0.6363E+02 0.5705E+02 "alien" 36 31 46 1.31 251.53 -0.6354E+02 0.4359E+02 "alien" 54 3 26 1.31 251.43 -0.6351E+02 0.4625E+02 "alien" 47 29 16 1.32 251.38 -0.6350E+02 0.4753E+02 "alien" 52 9 34 1.29 251.24 -0.6346E+02 0.5395E+02 "alien" 50 8 39 1.30 251.23 -0.6346E+02 0.4476E+02 "alien" 17 13 80 1.28 251.02 -0.6341E+02 0.5238E+02 "alien" 25 15 74 1.29 251.01 -0.6340E+02 0.6758E+02 "alien" 39 10 60 1.30 250.97 -0.6339E+02 0.7585E+02 "alien" 42 4 58 1.29 250.78 -0.6335E+02 0.6585E+02 "alien" 54 6 28 1.29 250.65 -0.6331E+02 0.5624E+02 "alien" 43 17 51 1.29 250.41 -0.6325E+02 0.8390E+02 "alien" 38 8 63 1.29 249.40 -0.6300E+02 0.6670E+02 "alien" 29 11 71 1.30 249.31 -0.6298E+02 0.5892E+02 "alien" 47 2 48 1.30 249.18 -0.6294E+02 0.5799E+02 "alien" 36 33 45 1.29 248.70 -0.6282E+02 0.4844E+02 "alien" 20 8 80 1.28 248.69 -0.6282E+02 0.5286E+02 "alien" 44 3 56 1.28 247.71 -0.6257E+02 0.5975E+02 "alien" 54 1 28 1.30 247.68 -0.6256E+02 0.5347E+02 "alien" 54 18 12 1.29 247.58 -0.6254E+02 0.4361E+02 "alien" 41 36 29 1.28 247.12 -0.6242E+02 0.5220E+02 "alien" 42 7 58 1.29 246.16 -0.6218E+02 0.6373E+02 "alien" 39 13 59 1.30 245.86 -0.6210E+02 0.7810E+02 "alien" 44 35 14 1.30 245.50 -0.6201E+02 0.4441E+02 "alien" 29 27 60 1.31 245.39 -0.6198E+02 0.6015E+02 "alien" 46 19 41 1.31 245.24 -0.6195E+02 0.6837E+02 "alien" 39 10 61 1.29 244.79 -0.6183E+02 0.6533E+02 "alien" 43 25 40 1.31 244.41 -0.6174E+02 0.4577E+02 "alien" 53 4 31 1.30 244.12 -0.6166E+02 0.5363E+02 "alien" 37 18 57 1.32 244.04 -0.6164E+02 0.1002E+03 "alien" 31 14 67 1.32 243.95 -0.6162E+02 0.6595E+02 "alien" 34 21 59 1.32 243.56 -0.6152E+02 0.6610E+02 "alien" 51 17 32 1.28 243.35 -0.6147E+02 0.7226E+02 "alien" 51 8 33 1.32 242.95 -0.6137E+02 0.4265E+02 "alien" 47 32 1 1.31 242.71 -0.6131E+02 0.4756E+02 "alien" 48 18 37 1.30 242.71 -0.6131E+02 0.5931E+02 "alien" 46 30 19 1.32 242.69 -0.6130E+02 0.4545E+02 "alien" 33 25 59 1.29 242.46 -0.6124E+02 0.1287E+03 "alien" 47 23 31 1.32 242.35 -0.6122E+02 0.4629E+02 "alien" 47 16 42 1.30 242.07 -0.6115E+02 0.6107E+02 "alien" 43 1 57 1.29 242.02 -0.6113E+02 0.7157E+02 "alien" 37 22 54 1.32 241.87 -0.6109E+02 0.7838E+02 "alien" 53 15 27 1.28 241.83 -0.6108E+02 0.5228E+02 "alien" 44 15 49 1.30 241.71 -0.6106E+02 0.6432E+02 "alien" 42 38 14 1.29 241.69 -0.6105E+02 0.5115E+02 "alien" 46 19 43 1.29 241.57 -0.6102E+02 0.6850E+02 "alien" 40 33 35 1.30 240.85 -0.6084E+02 0.5118E+02 "alien" 47 25 33 1.29 240.24 -0.6068E+02 0.5166E+02 "alien" 44 12 52 1.29 239.96 -0.6061E+02 0.8021E+02 "alien" 30 1 72 1.30 239.96 -0.6061E+02 0.9809E+02 "alien" 50 25 16 1.30 239.74 -0.6056E+02 0.4756E+02 "alien" 37 24 55 1.29 239.66 -0.6054E+02 0.8427E+02 "alien" 57 2 3 1.30 239.64 -0.6053E+02 0.4597E+02 "alien" 43 7 56 1.29 239.61 -0.6052E+02 0.6432E+02 "alien" 40 30 42 1.29 239.56 -0.6051E+02 0.5114E+02 "alien" 35 9 67 1.29 239.32 -0.6045E+02 0.9989E+02 "alien" 52 7 33 1.30 238.68 -0.6029E+02 0.4642E+02 "alien" 37 12 62 1.30 238.40 -0.6022E+02 0.5036E+02 "alien" 46 12 49 1.28 238.39 -0.6022E+02 0.7331E+02 "alien" 39 17 57 1.30 238.08 -0.6014E+02 0.1256E+03 "alien" 47 31 12 1.31 237.89 -0.6009E+02 0.5817E+02 "alien" 54 11 22 1.30 237.60 -0.6002E+02 0.5102E+02 "alien" 29 7 73 1.29 237.36 -0.5996E+02 0.5448E+02 "alien" 48 4 44 1.31 237.33 -0.5995E+02 0.4533E+02 "alien" 32 1 71 1.29 237.16 -0.5991E+02 0.9063E+02 "alien" 42 39 11 1.29 237.16 -0.5991E+02 0.8223E+02 "alien" 29 14 71 1.29 237.07 -0.5988E+02 0.8149E+02 "alien" 41 3 57 1.32 236.82 -0.5982E+02 0.7192E+02 "alien" 28 9 73 1.30 236.11 -0.5964E+02 0.7817E+02 "alien" 54 13 22 1.29 235.96 -0.5960E+02 0.5041E+02 "alien" 42 23 46 1.30 235.90 -0.5959E+02 0.5611E+02 "alien" 41 9 59 1.29 235.75 -0.5955E+02 0.7654E+02 "alien" 14 1 82 1.30 235.43 -0.5947E+02 0.4104E+02 "alien" 51 5 37 1.30 235.34 -0.5945E+02 0.4514E+02 "alien" 54 20 4 1.29 235.03 -0.5937E+02 0.5129E+02 "alien" 43 27 36 1.32 234.68 -0.5928E+02 0.4543E+02 "alien" 51 14 33 1.30 233.69 -0.5903E+02 0.6653E+02 "alien" 45 34 12 1.30 233.29 -0.5893E+02 0.6122E+02 "alien" 9 5 84 1.29 232.66 -0.5877E+02 0.5204E+02 "alien" 49 21 28 1.31 231.80 -0.5855E+02 0.5022E+02 "alien" 17 12 79 1.30 231.78 -0.5855E+02 0.4807E+02 "alien" 45 26 34 1.31 231.77 -0.5854E+02 0.5689E+02 "alien" 20 2 78 1.32 231.75 -0.5854E+02 0.4746E+02 "alien" 19 16 76 1.31 231.55 -0.5849E+02 0.6028E+02 "alien" 17 9 79 1.31 231.35 -0.5844E+02 0.4045E+02 "alien" 47 9 46 1.30 231.17 -0.5839E+02 0.5036E+02 "alien" 41 10 58 1.29 231.03 -0.5836E+02 0.6433E+02 "alien" 51 25 15 1.29 230.88 -0.5832E+02 0.7175E+02 "alien" 45 36 8 1.28 230.72 -0.5828E+02 0.7609E+02 "alien" 46 2 50 1.30 230.66 -0.5826E+02 0.5828E+02 "alien" 42 29 35 1.32 230.35 -0.5818E+02 0.5074E+02 "alien" 46 26 34 1.29 229.92 -0.5808E+02 0.4694E+02 "alien" 48 31 13 1.29 229.88 -0.5807E+02 0.6267E+02 "alien" 44 7 54 1.29 229.83 -0.5805E+02 0.6112E+02 "alien" 44 18 47 1.30 229.74 -0.5803E+02 0.5986E+02 "alien" 46 4 52 1.28 229.59 -0.5799E+02 0.5846E+02 "alien" 48 27 21 1.31 229.54 -0.5798E+02 0.5811E+02 "alien" 47 33 7 1.29 229.42 -0.5795E+02 0.6091E+02 "alien" 34 23 59 1.30 229.38 -0.5794E+02 0.7450E+02 "alien" 50 4 43 1.28 228.84 -0.5780E+02 0.5744E+02 "alien" 18 5 80 1.30 228.80 -0.5779E+02 0.4578E+02 "alien" 50 28 9 1.29 228.79 -0.5779E+02 0.6142E+02 "alien" 37 29 49 1.29 228.68 -0.5776E+02 0.6591E+02 "alien" 31 19 67 1.28 228.48 -0.5771E+02 0.8629E+02 "alien" 44 24 39 1.31 228.18 -0.5764E+02 0.4472E+02 "alien" 32 14 66 1.31 228.14 -0.5763E+02 0.8050E+02 "alien" 38 7 62 1.31 227.96 -0.5758E+02 0.6584E+02 "alien" 28 10 73 1.29 227.90 -0.5757E+02 0.7075E+02 "alien" 46 32 19 1.29 227.45 -0.5745E+02 0.4817E+02 "alien" 35 29 50 1.31 227.44 -0.5745E+02 0.5124E+02 "alien" 26 22 69 1.29 227.20 -0.5739E+02 0.6107E+02 "alien" 43 36 9 1.32 225.97 -0.5708E+02 0.6815E+02 "alien" 51 23 8 1.32 225.52 -0.5697E+02 0.5104E+02 "alien" 37 8 64 1.30 225.20 -0.5689E+02 0.8075E+02 "alien" 52 2 37 1.29 225.05 -0.5685E+02 0.4543E+02 "alien" 8 6 84 1.29 224.55 -0.5672E+02 0.4400E+02 "alien" 40 31 39 1.30 224.50 -0.5671E+02 0.4686E+02 "alien" 43 36 11 1.31 224.25 -0.5664E+02 0.4962E+02 "alien" 42 2 57 1.31 224.06 -0.5660E+02 0.6511E+02 "alien" 24 14 74 1.30 223.42 -0.5643E+02 0.5080E+02 "alien" 51 27 9 1.28 223.19 -0.5638E+02 0.6533E+02 "alien" List of 500 reflections *NOT* obeying Wilson distribution (sorted by resolution) Ice rings could occur at (Angstrom): 3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721 h k l RES Z Intensity Sigma 40 9 61 1.28 373.69 -0.9439E+02 0.7900E+02 41 31 40 1.28 258.46 -0.6529E+02 0.5112E+02 51 27 9 1.28 223.19 -0.5638E+02 0.6533E+02 54 12 26 1.28 261.86 -0.6614E+02 0.5142E+02 37 26 54 1.28 283.80 -0.7169E+02 0.1066E+03 49 31 3 1.28 295.20 -0.7457E+02 0.7255E+02 31 11 71 1.28 273.65 -0.6912E+02 0.1202E+03 36 6 67 1.28 331.32 -0.8369E+02 0.6503E+02 44 3 56 1.28 247.71 -0.6257E+02 0.5975E+02 41 39 19 1.28 280.40 -0.7083E+02 0.5265E+02 35 15 65 1.28 393.29 -0.9934E+02 0.1186E+03 53 15 27 1.28 241.83 -0.6108E+02 0.5228E+02 40 26 49 1.28 352.95 -0.8915E+02 0.1367E+03 20 8 80 1.28 248.69 -0.6282E+02 0.5286E+02 26 1 77 1.28 336.67 -0.8504E+02 0.8729E+02 36 18 62 1.28 300.06 -0.7579E+02 0.8445E+02 34 28 56 1.28 261.41 -0.6603E+02 0.7382E+02 53 14 28 1.28 294.72 -0.7444E+02 0.5132E+02 57 3 15 1.28 298.72 -0.7546E+02 0.5184E+02 38 1 65 1.28 390.79 -0.9871E+02 0.7434E+02 29 22 67 1.28 355.44 -0.8978E+02 0.8292E+02 57 8 10 1.28 287.17 -0.7254E+02 0.5905E+02 43 38 12 1.28 279.65 -0.7064E+02 0.8112E+02 41 36 29 1.28 247.12 -0.6242E+02 0.5220E+02 17 13 80 1.28 251.02 -0.6341E+02 0.5238E+02 40 4 62 1.28 288.30 -0.7282E+02 0.6418E+02 46 4 52 1.28 229.59 -0.5799E+02 0.5846E+02 48 3 48 1.28 481.52 -0.1216E+03 0.6559E+02 21 4 80 1.28 308.09 -0.7782E+02 0.5366E+02 31 19 67 1.28 228.48 -0.5771E+02 0.8629E+02 49 30 11 1.28 296.52 -0.7490E+02 0.6451E+02 57 2 15 1.28 256.56 -0.6481E+02 0.4834E+02 36 5 67 1.28 279.53 -0.7061E+02 0.6822E+02 51 17 32 1.28 243.35 -0.6147E+02 0.7226E+02 50 4 43 1.28 228.84 -0.5780E+02 0.5744E+02 51 26 13 1.28 312.45 -0.7892E+02 0.8049E+02 27 23 68 1.28 267.48 -0.6756E+02 0.6063E+02 45 35 15 1.28 635.84 -0.1606E+03 0.7336E+02 36 9 66 1.28 311.94 -0.7880E+02 0.9992E+02 31 13 70 1.28 270.80 -0.6840E+02 0.8359E+02 27 2 76 1.28 394.55 -0.9966E+02 0.7096E+02 45 36 8 1.28 230.72 -0.5828E+02 0.7609E+02 52 23 16 1.28 319.92 -0.8081E+02 0.6385E+02 46 12 49 1.28 238.39 -0.6022E+02 0.7331E+02 42 28 42 1.28 302.26 -0.7635E+02 0.6402E+02 45 1 54 1.28 340.63 -0.8604E+02 0.8570E+02 57 3 14 1.28 402.73 -0.1017E+03 0.4967E+02 42 33 33 1.28 309.07 -0.7807E+02 0.5310E+02 45 19 46 1.28 322.15 -0.8137E+02 0.8281E+02 49 12 42 1.28 321.90 -0.8131E+02 0.6581E+02 47 1 50 1.28 314.76 -0.7951E+02 0.6945E+02 43 19 50 1.28 308.06 -0.7781E+02 0.9942E+02 35 12 66 1.28 377.22 -0.9528E+02 0.1286E+03 51 11 37 1.29 251.91 -0.6363E+02 0.5705E+02 27 8 75 1.29 371.68 -0.9389E+02 0.5917E+02 48 31 13 1.29 229.88 -0.5807E+02 0.6267E+02 28 20 69 1.29 290.86 -0.7347E+02 0.8662E+02 35 9 67 1.29 239.32 -0.6045E+02 0.9989E+02 42 39 11 1.29 237.16 -0.5991E+02 0.8223E+02 22 21 73 1.29 308.89 -0.7803E+02 0.5952E+02 41 9 59 1.29 235.75 -0.5955E+02 0.7654E+02 34 21 62 1.29 565.84 -0.1429E+03 0.8246E+02 46 31 24 1.29 255.45 -0.6453E+02 0.4612E+02 39 27 49 1.29 346.34 -0.8748E+02 0.7770E+02 48 14 43 1.29 298.25 -0.7534E+02 0.8154E+02 42 7 58 1.29 246.16 -0.6218E+02 0.6373E+02 41 5 60 1.29 290.56 -0.7339E+02 0.6653E+02 27 18 71 1.29 285.33 -0.7207E+02 0.8832E+02 43 32 32 1.29 278.67 -0.7039E+02 0.5039E+02 35 16 64 1.29 322.99 -0.8159E+02 0.8647E+02 28 2 75 1.29 350.11 -0.8844E+02 0.7150E+02 18 16 78 1.29 307.63 -0.7771E+02 0.5932E+02 42 22 49 1.29 380.46 -0.9610E+02 0.6612E+02 37 15 62 1.29 278.04 -0.7023E+02 0.8109E+02 57 8 7 1.29 306.49 -0.7742E+02 0.4874E+02 39 17 58 1.29 497.41 -0.1256E+03 0.1215E+03 23 18 74 1.29 345.56 -0.8729E+02 0.6264E+02 44 36 15 1.29 318.46 -0.8044E+02 0.5783E+02 34 12 67 1.29 451.41 -0.1140E+03 0.8393E+02 43 8 56 1.29 389.74 -0.9845E+02 0.6426E+02 36 8 66 1.29 291.11 -0.7353E+02 0.6904E+02 47 29 25 1.29 310.61 -0.7846E+02 0.4745E+02 45 28 34 1.29 343.30 -0.8672E+02 0.5527E+02 19 12 79 1.29 514.67 -0.1300E+03 0.6893E+02 49 13 41 1.29 252.16 -0.6369E+02 0.6530E+02 25 15 74 1.29 251.01 -0.6340E+02 0.6758E+02 27 11 74 1.29 373.81 -0.9442E+02 0.5516E+02 36 1 67 1.29 467.31 -0.1180E+03 0.7965E+02 57 4 12 1.29 260.34 -0.6576E+02 0.4806E+02 44 30 33 1.29 379.49 -0.9586E+02 0.4596E+02 38 19 58 1.29 466.41 -0.1178E+03 0.8595E+02 36 34 44 1.29 363.81 -0.9190E+02 0.5860E+02 35 3 68 1.29 357.34 -0.9026E+02 0.6944E+02 46 13 48 1.29 430.76 -0.1088E+03 0.1190E+03 33 21 63 1.29 271.66 -0.6862E+02 0.8401E+02 47 30 22 1.29 471.58 -0.1191E+03 0.6224E+02 52 2 37 1.29 225.05 -0.5685E+02 0.4543E+02 28 18 70 1.29 308.33 -0.7788E+02 0.7185E+02 40 16 57 1.29 319.25 -0.8064E+02 0.8609E+02 51 25 15 1.29 230.88 -0.5832E+02 0.7175E+02 54 2 30 1.29 303.29 -0.7661E+02 0.4421E+02 47 25 33 1.29 240.24 -0.6068E+02 0.5166E+02 47 33 8 1.29 623.19 -0.1574E+03 0.9767E+02 48 23 33 1.29 262.41 -0.6628E+02 0.5774E+02 41 18 54 1.29 387.40 -0.9785E+02 0.1192E+03 22 15 76 1.29 268.23 -0.6775E+02 0.7155E+02 34 22 61 1.29 391.87 -0.9898E+02 0.8177E+02 34 14 66 1.29 861.69 -0.2177E+03 0.1165E+03 51 17 31 1.29 340.83 -0.8609E+02 0.5098E+02 32 12 69 1.29 437.09 -0.1104E+03 0.1123E+03 32 9 70 1.29 288.64 -0.7291E+02 0.8427E+02 45 16 48 1.29 290.88 -0.7347E+02 0.1087E+03 42 6 58 1.29 383.78 -0.9694E+02 0.6645E+02 39 2 63 1.29 301.59 -0.7618E+02 0.6750E+02 38 9 63 1.29 524.85 -0.1326E+03 0.7591E+02 54 20 4 1.29 235.03 -0.5937E+02 0.5129E+02 25 9 76 1.29 296.66 -0.7493E+02 0.5357E+02 44 4 55 1.29 342.15 -0.8643E+02 0.6257E+02 47 14 45 1.29 381.48 -0.9636E+02 0.8438E+02 38 31 45 1.29 306.07 -0.7731E+02 0.5884E+02 43 28 39 1.29 288.68 -0.7292E+02 0.5283E+02 43 1 57 1.29 242.02 -0.6113E+02 0.7157E+02 54 5 29 1.29 322.24 -0.8140E+02 0.5552E+02 18 5 81 1.29 299.66 -0.7569E+02 0.4661E+02 32 18 66 1.29 403.71 -0.1020E+03 0.8479E+02 22 9 78 1.29 291.21 -0.7356E+02 0.5956E+02 56 13 6 1.29 257.62 -0.6507E+02 0.4177E+02 41 3 60 1.29 446.19 -0.1127E+03 0.6219E+02 29 14 71 1.29 237.07 -0.5988E+02 0.8149E+02 15 14 80 1.29 269.70 -0.6812E+02 0.4455E+02 51 14 34 1.29 709.74 -0.1793E+03 0.7553E+02 50 28 9 1.29 228.79 -0.5779E+02 0.6142E+02 47 33 7 1.29 229.42 -0.5795E+02 0.6091E+02 27 26 65 1.29 301.27 -0.7610E+02 0.5886E+02 30 18 68 1.29 434.93 -0.1099E+03 0.8735E+02 43 7 56 1.29 239.61 -0.6052E+02 0.6432E+02 23 21 72 1.29 320.79 -0.8103E+02 0.6015E+02 30 2 73 1.29 508.19 -0.1284E+03 0.7021E+02 55 16 9 1.29 295.28 -0.7459E+02 0.4164E+02 26 22 69 1.29 227.20 -0.5739E+02 0.6107E+02 48 18 39 1.29 278.59 -0.7037E+02 0.6113E+02 49 19 35 1.29 321.49 -0.8121E+02 0.1312E+03 43 17 51 1.29 250.41 -0.6325E+02 0.8390E+02 38 20 57 1.29 379.14 -0.9577E+02 0.8796E+02 28 26 64 1.29 280.11 -0.7076E+02 0.6120E+02 55 17 2 1.29 274.42 -0.6932E+02 0.5445E+02 46 26 34 1.29 229.92 -0.5808E+02 0.4694E+02 37 24 55 1.29 239.66 -0.6054E+02 0.8427E+02 29 26 63 1.29 335.88 -0.8484E+02 0.5983E+02 23 13 76 1.29 367.42 -0.9281E+02 0.5608E+02 51 25 14 1.29 553.53 -0.1398E+03 0.6205E+02 46 19 43 1.29 241.57 -0.6102E+02 0.6850E+02 41 19 53 1.29 365.08 -0.9222E+02 0.1018E+03 55 17 1 1.29 371.34 -0.9380E+02 0.5158E+02 43 12 54 1.29 276.73 -0.6990E+02 0.1024E+03 31 2 72 1.29 358.18 -0.9047E+02 0.7030E+02 47 22 37 1.29 450.32 -0.1137E+03 0.5920E+02 42 18 52 1.29 444.99 -0.1124E+03 0.1369E+03 50 17 34 1.29 291.02 -0.7351E+02 0.7642E+02 27 13 73 1.29 483.51 -0.1221E+03 0.8174E+02 35 17 63 1.29 294.93 -0.7450E+02 0.8241E+02 31 16 68 1.29 634.18 -0.1602E+03 0.8635E+02 52 12 32 1.29 344.58 -0.8704E+02 0.5308E+02 48 22 34 1.29 402.52 -0.1017E+03 0.5220E+02 47 12 46 1.29 279.26 -0.7054E+02 0.6870E+02 37 12 63 1.29 272.29 -0.6878E+02 0.1196E+03 35 20 61 1.29 305.83 -0.7725E+02 0.8312E+02 31 1 72 1.29 655.17 -0.1655E+03 0.8348E+02 17 7 81 1.29 259.44 -0.6553E+02 0.4767E+02 44 2 55 1.29 274.53 -0.6935E+02 0.6175E+02 19 11 79 1.29 346.44 -0.8751E+02 0.7937E+02 47 32 13 1.29 321.43 -0.8119E+02 0.6127E+02 32 1 71 1.29 237.16 -0.5991E+02 0.9063E+02 47 30 21 1.29 375.02 -0.9473E+02 0.4786E+02 52 9 34 1.29 251.24 -0.6346E+02 0.5395E+02 16 15 79 1.29 381.13 -0.9627E+02 0.5025E+02 46 34 9 1.29 417.14 -0.1054E+03 0.7165E+02 52 13 31 1.29 259.21 -0.6547E+02 0.6426E+02 54 6 28 1.29 250.65 -0.6331E+02 0.5624E+02 39 10 61 1.29 244.79 -0.6183E+02 0.6533E+02 43 37 14 1.29 273.00 -0.6896E+02 0.6106E+02 49 12 41 1.29 388.80 -0.9821E+02 0.6297E+02 42 25 45 1.29 285.41 -0.7209E+02 0.5649E+02 53 2 33 1.29 253.53 -0.6404E+02 0.4426E+02 38 8 63 1.29 249.40 -0.6300E+02 0.6670E+02 55 10 20 1.29 362.05 -0.9145E+02 0.5780E+02 44 7 54 1.29 229.83 -0.5805E+02 0.6112E+02 10 3 84 1.29 293.52 -0.7414E+02 0.4104E+02 51 26 8 1.29 270.79 -0.6840E+02 0.4486E+02 49 21 32 1.29 509.49 -0.1287E+03 0.5439E+02 36 18 61 1.29 428.12 -0.1081E+03 0.8848E+02 42 11 56 1.29 354.53 -0.8955E+02 0.6406E+02 57 7 4 1.29 278.16 -0.7026E+02 0.4497E+02 54 18 12 1.29 247.58 -0.6254E+02 0.4361E+02 41 10 58 1.29 231.03 -0.5836E+02 0.6433E+02 44 12 52 1.29 239.96 -0.6061E+02 0.8021E+02 49 30 3 1.29 307.85 -0.7776E+02 0.4782E+02 30 11 71 1.29 272.26 -0.6877E+02 0.5838E+02 45 35 11 1.29 397.80 -0.1005E+03 0.1024E+03 22 8 78 1.29 275.65 -0.6963E+02 0.5357E+02 29 7 73 1.29 237.36 -0.5996E+02 0.5448E+02 54 13 22 1.29 235.96 -0.5960E+02 0.5041E+02 45 25 38 1.29 284.35 -0.7183E+02 0.5155E+02 36 22 58 1.29 570.66 -0.1441E+03 0.7867E+02 42 4 58 1.29 250.78 -0.6335E+02 0.6585E+02 41 39 15 1.29 294.07 -0.7428E+02 0.4818E+02 46 10 49 1.29 309.37 -0.7814E+02 0.8071E+02 38 2 64 1.29 265.05 -0.6695E+02 0.6356E+02 46 32 19 1.29 227.45 -0.5745E+02 0.4817E+02 56 2 19 1.29 299.41 -0.7563E+02 0.4578E+02 46 3 51 1.29 304.80 -0.7699E+02 0.5996E+02 9 5 84 1.29 232.66 -0.5877E+02 0.5204E+02 51 21 24 1.29 321.43 -0.8119E+02 0.5286E+02 36 33 45 1.29 248.70 -0.6282E+02 0.4844E+02 45 20 44 1.29 428.13 -0.1081E+03 0.6425E+02 57 6 6 1.29 302.11 -0.7631E+02 0.4841E+02 18 2 81 1.29 398.50 -0.1007E+03 0.5013E+02 56 1 19 1.29 313.36 -0.7915E+02 0.4374E+02 48 21 35 1.29 581.24 -0.1468E+03 0.7232E+02 18 17 77 1.29 412.91 -0.1043E+03 0.6683E+02 40 30 42 1.29 239.56 -0.6051E+02 0.5114E+02 51 26 7 1.29 252.43 -0.6376E+02 0.4514E+02 45 7 52 1.29 312.60 -0.7896E+02 0.6196E+02 28 10 73 1.29 227.90 -0.5757E+02 0.7075E+02 47 20 39 1.29 289.75 -0.7319E+02 0.6683E+02 44 19 47 1.29 373.89 -0.9444E+02 0.8892E+02 37 29 49 1.29 228.68 -0.5776E+02 0.6591E+02 51 17 30 1.29 328.31 -0.8293E+02 0.4833E+02 8 6 84 1.29 224.55 -0.5672E+02 0.4400E+02 42 38 14 1.29 241.69 -0.6105E+02 0.5115E+02 39 12 60 1.29 261.71 -0.6611E+02 0.1188E+03 18 12 79 1.29 344.71 -0.8707E+02 0.5878E+02 50 24 22 1.29 316.80 -0.8002E+02 0.5598E+02 42 35 26 1.29 344.63 -0.8705E+02 0.5362E+02 40 3 61 1.29 414.03 -0.1046E+03 0.6545E+02 49 13 40 1.29 301.36 -0.7612E+02 0.6952E+02 15 13 80 1.29 294.40 -0.7436E+02 0.4805E+02 36 26 54 1.29 304.26 -0.7685E+02 0.1254E+03 37 20 58 1.29 317.98 -0.8032E+02 0.8642E+02 33 13 67 1.29 307.34 -0.7763E+02 0.1205E+03 43 11 54 1.29 404.06 -0.1021E+03 0.7885E+02 33 25 59 1.29 242.46 -0.6124E+02 0.1287E+03 51 14 33 1.30 233.69 -0.5903E+02 0.6653E+02 37 8 64 1.30 225.20 -0.5689E+02 0.8075E+02 31 23 63 1.30 347.57 -0.8779E+02 0.6846E+02 40 27 46 1.30 435.97 -0.1101E+03 0.7111E+02 34 6 68 1.30 252.83 -0.6386E+02 0.6528E+02 37 1 65 1.30 504.27 -0.1274E+03 0.9392E+02 43 16 51 1.30 696.22 -0.1759E+03 0.8637E+02 39 17 57 1.30 238.08 -0.6014E+02 0.1256E+03 28 9 73 1.30 236.11 -0.5964E+02 0.7817E+02 35 16 63 1.30 457.45 -0.1156E+03 0.1172E+03 34 18 63 1.30 336.33 -0.8496E+02 0.8590E+02 35 23 58 1.30 434.32 -0.1097E+03 0.9117E+02 39 22 53 1.30 260.33 -0.6576E+02 0.8369E+02 38 16 59 1.30 296.95 -0.7501E+02 0.8261E+02 25 13 74 1.30 351.23 -0.8872E+02 0.5358E+02 41 11 57 1.30 267.73 -0.6763E+02 0.7289E+02 37 22 56 1.30 254.42 -0.6427E+02 0.7729E+02 27 14 72 1.30 344.87 -0.8711E+02 0.8416E+02 36 2 66 1.30 556.10 -0.1405E+03 0.8499E+02 35 24 57 1.30 352.80 -0.8912E+02 0.7987E+02 54 1 28 1.30 247.68 -0.6256E+02 0.5347E+02 33 21 62 1.30 444.12 -0.1122E+03 0.8050E+02 35 26 55 1.30 391.10 -0.9879E+02 0.9058E+02 38 14 60 1.30 437.56 -0.1105E+03 0.8115E+02 36 1 66 1.30 324.90 -0.8207E+02 0.9336E+02 37 26 52 1.30 290.16 -0.7329E+02 0.8332E+02 37 30 47 1.30 348.10 -0.8793E+02 0.5405E+02 47 32 9 1.30 307.67 -0.7772E+02 0.9268E+02 55 5 22 1.30 266.00 -0.6719E+02 0.5107E+02 48 30 12 1.30 323.92 -0.8182E+02 0.6241E+02 34 16 64 1.30 305.30 -0.7712E+02 0.8450E+02 39 13 59 1.30 245.86 -0.6210E+02 0.7810E+02 23 11 76 1.30 286.92 -0.7248E+02 0.5579E+02 19 17 76 1.30 368.51 -0.9308E+02 0.7015E+02 45 18 45 1.30 276.36 -0.6981E+02 0.5781E+02 34 14 65 1.30 294.61 -0.7442E+02 0.7793E+02 23 16 74 1.30 257.54 -0.6505E+02 0.6000E+02 30 29 58 1.30 256.45 -0.6478E+02 0.5996E+02 28 25 64 1.30 257.69 -0.6509E+02 0.5861E+02 44 14 50 1.30 298.80 -0.7548E+02 0.1082E+03 47 16 42 1.30 242.07 -0.6115E+02 0.6107E+02 48 11 43 1.30 436.55 -0.1103E+03 0.6469E+02 32 18 65 1.30 615.69 -0.1555E+03 0.8717E+02 41 2 59 1.30 683.92 -0.1728E+03 0.6484E+02 34 23 59 1.30 229.38 -0.5794E+02 0.7450E+02 32 9 69 1.30 361.38 -0.9128E+02 0.5202E+02 19 1 80 1.30 306.56 -0.7744E+02 0.5565E+02 44 2 54 1.30 395.39 -0.9987E+02 0.6056E+02 44 18 47 1.30 229.74 -0.5803E+02 0.5986E+02 17 12 79 1.30 231.78 -0.5855E+02 0.4807E+02 26 6 75 1.30 348.17 -0.8795E+02 0.5401E+02 53 4 31 1.30 244.12 -0.6166E+02 0.5363E+02 34 3 68 1.30 409.60 -0.1035E+03 0.6526E+02 24 20 71 1.30 432.90 -0.1093E+03 0.6421E+02 35 1 67 1.30 313.94 -0.7930E+02 0.7722E+02 29 2 73 1.30 351.14 -0.8870E+02 0.6811E+02 42 29 38 1.30 269.34 -0.6803E+02 0.4686E+02 46 31 20 1.30 299.79 -0.7573E+02 0.4976E+02 32 31 53 1.30 382.41 -0.9659E+02 0.5843E+02 42 19 50 1.30 480.49 -0.1214E+03 0.8145E+02 22 15 75 1.30 259.07 -0.6544E+02 0.6002E+02 26 19 70 1.30 267.46 -0.6756E+02 0.6754E+02 57 2 3 1.30 239.64 -0.6053E+02 0.4597E+02 47 2 48 1.30 249.18 -0.6294E+02 0.5799E+02 45 12 49 1.30 265.81 -0.6714E+02 0.5992E+02 54 11 22 1.30 237.60 -0.6002E+02 0.5102E+02 50 13 36 1.30 402.89 -0.1018E+03 0.8627E+02 37 16 60 1.30 338.29 -0.8545E+02 0.8337E+02 35 20 60 1.30 490.88 -0.1240E+03 0.8795E+02 45 26 35 1.30 305.57 -0.7719E+02 0.5224E+02 46 32 16 1.30 292.43 -0.7387E+02 0.4762E+02 44 19 46 1.30 272.53 -0.6884E+02 0.7077E+02 42 11 55 1.30 523.84 -0.1323E+03 0.6229E+02 52 14 28 1.30 340.67 -0.8605E+02 0.4585E+02 47 32 7 1.30 263.82 -0.6664E+02 0.6234E+02 37 12 62 1.30 238.40 -0.6022E+02 0.5036E+02 25 9 75 1.30 449.81 -0.1136E+03 0.7058E+02 41 7 58 1.30 360.91 -0.9117E+02 0.6206E+02 44 21 44 1.30 433.18 -0.1094E+03 0.5957E+02 29 16 69 1.30 346.64 -0.8756E+02 0.8167E+02 22 17 74 1.30 287.51 -0.7262E+02 0.7124E+02 43 19 48 1.30 264.59 -0.6683E+02 0.6975E+02 28 11 72 1.30 292.84 -0.7397E+02 0.5372E+02 32 16 66 1.30 260.86 -0.6589E+02 0.8371E+02 53 3 31 1.30 401.03 -0.1013E+03 0.4781E+02 50 8 39 1.30 251.23 -0.6346E+02 0.4476E+02 24 14 74 1.30 223.42 -0.5643E+02 0.5080E+02 46 2 50 1.30 230.66 -0.5826E+02 0.5828E+02 43 15 51 1.30 316.94 -0.8006E+02 0.6563E+02 48 19 36 1.30 293.61 -0.7416E+02 0.9740E+02 40 37 25 1.30 265.46 -0.6705E+02 0.4799E+02 39 10 60 1.30 250.97 -0.6339E+02 0.7585E+02 42 23 46 1.30 235.90 -0.5959E+02 0.5611E+02 11 3 83 1.30 325.25 -0.8216E+02 0.4060E+02 36 34 42 1.30 269.53 -0.6808E+02 0.4110E+02 45 1 52 1.30 331.88 -0.8383E+02 0.7019E+02 36 18 60 1.30 435.17 -0.1099E+03 0.8392E+02 31 16 67 1.30 484.11 -0.1223E+03 0.8399E+02 39 27 47 1.30 341.39 -0.8623E+02 0.6816E+02 36 27 52 1.30 499.42 -0.1262E+03 0.1293E+03 40 31 39 1.30 224.50 -0.5671E+02 0.4686E+02 30 1 72 1.30 239.96 -0.6061E+02 0.9809E+02 44 35 14 1.30 245.50 -0.6201E+02 0.4441E+02 40 34 33 1.30 326.78 -0.8254E+02 0.4515E+02 47 24 32 1.30 336.60 -0.8502E+02 0.5358E+02 44 15 49 1.30 241.71 -0.6106E+02 0.6432E+02 18 5 80 1.30 228.80 -0.5779E+02 0.4578E+02 47 9 46 1.30 231.17 -0.5839E+02 0.5036E+02 48 18 37 1.30 242.71 -0.6131E+02 0.5931E+02 47 11 45 1.30 349.64 -0.8832E+02 0.5915E+02 52 7 33 1.30 238.68 -0.6029E+02 0.4642E+02 51 5 37 1.30 235.34 -0.5945E+02 0.4514E+02 45 34 12 1.30 233.29 -0.5893E+02 0.6122E+02 38 15 59 1.30 272.78 -0.6890E+02 0.7885E+02 29 11 71 1.30 249.31 -0.6298E+02 0.5892E+02 40 18 54 1.30 416.66 -0.1052E+03 0.1169E+03 48 8 44 1.30 384.86 -0.9721E+02 0.5887E+02 44 6 53 1.30 723.30 -0.1827E+03 0.6144E+02 40 33 35 1.30 240.85 -0.6084E+02 0.5118E+02 14 1 82 1.30 235.43 -0.5947E+02 0.4104E+02 49 2 43 1.30 290.69 -0.7343E+02 0.4985E+02 41 17 53 1.30 463.80 -0.1172E+03 0.8174E+02 36 24 55 1.30 383.66 -0.9691E+02 0.8026E+02 39 20 54 1.30 431.06 -0.1089E+03 0.8345E+02 40 8 59 1.30 340.76 -0.8607E+02 0.7508E+02 39 14 58 1.30 308.22 -0.7786E+02 0.8057E+02 50 25 16 1.30 239.74 -0.6056E+02 0.4756E+02 42 2 57 1.31 224.06 -0.5660E+02 0.6511E+02 12 7 82 1.31 349.42 -0.8826E+02 0.4047E+02 52 10 31 1.31 281.71 -0.7116E+02 0.6922E+02 56 1 15 1.31 369.83 -0.9342E+02 0.4244E+02 46 19 41 1.31 245.24 -0.6195E+02 0.6837E+02 33 25 58 1.31 262.53 -0.6631E+02 0.6939E+02 51 16 29 1.31 319.94 -0.8081E+02 0.4342E+02 24 21 70 1.31 296.34 -0.7485E+02 0.5681E+02 47 31 12 1.31 237.89 -0.6009E+02 0.5817E+02 37 17 59 1.31 336.31 -0.8495E+02 0.1105E+03 35 18 61 1.31 295.65 -0.7468E+02 0.8530E+02 38 7 62 1.31 227.96 -0.5758E+02 0.6584E+02 30 19 66 1.31 346.74 -0.8758E+02 0.5959E+02 36 19 59 1.31 289.64 -0.7316E+02 0.8511E+02 19 16 76 1.31 231.55 -0.5849E+02 0.6028E+02 47 32 1 1.31 242.71 -0.6131E+02 0.4756E+02 48 27 21 1.31 229.54 -0.5798E+02 0.5811E+02 42 14 53 1.31 269.79 -0.6815E+02 0.8224E+02 31 30 55 1.31 269.41 -0.6805E+02 0.5791E+02 54 3 26 1.31 251.43 -0.6351E+02 0.4625E+02 48 3 45 1.31 268.27 -0.6776E+02 0.5223E+02 33 15 65 1.31 413.42 -0.1044E+03 0.1174E+03 46 33 7 1.31 346.42 -0.8750E+02 0.6123E+02 47 10 45 1.31 258.67 -0.6534E+02 0.5405E+02 29 6 72 1.31 261.65 -0.6609E+02 0.5157E+02 15 10 80 1.31 280.02 -0.7073E+02 0.4517E+02 45 26 34 1.31 231.77 -0.5854E+02 0.5689E+02 27 9 73 1.31 295.88 -0.7474E+02 0.7079E+02 31 24 61 1.31 349.27 -0.8822E+02 0.6836E+02 30 17 67 1.31 319.31 -0.8066E+02 0.6894E+02 32 15 66 1.31 368.45 -0.9307E+02 0.8381E+02 46 33 6 1.31 282.90 -0.7146E+02 0.5748E+02 24 19 71 1.31 283.58 -0.7163E+02 0.6823E+02 35 25 55 1.31 280.97 -0.7097E+02 0.7142E+02 36 20 58 1.31 390.47 -0.9863E+02 0.8729E+02 42 38 5 1.31 307.32 -0.7763E+02 0.8248E+02 36 3 65 1.31 434.46 -0.1097E+03 0.6711E+02 9 4 83 1.31 315.99 -0.7982E+02 0.4498E+02 40 14 56 1.31 365.22 -0.9225E+02 0.6550E+02 47 22 34 1.31 265.37 -0.6703E+02 0.4929E+02 28 24 64 1.31 276.82 -0.6992E+02 0.6812E+02 36 31 46 1.31 251.53 -0.6354E+02 0.4359E+02 29 5 72 1.31 316.78 -0.8002E+02 0.5322E+02 38 20 55 1.31 271.04 -0.6846E+02 0.8317E+02 28 4 73 1.31 321.32 -0.8116E+02 0.5238E+02 28 9 72 1.31 347.89 -0.8788E+02 0.6060E+02 42 23 45 1.31 288.21 -0.7280E+02 0.5700E+02 34 16 63 1.31 526.53 -0.1330E+03 0.1141E+03 51 12 32 1.31 315.06 -0.7958E+02 0.5398E+02 42 33 28 1.31 287.97 -0.7274E+02 0.4509E+02 49 26 17 1.31 299.70 -0.7570E+02 0.5188E+02 38 21 54 1.31 355.79 -0.8987E+02 0.8805E+02 29 9 71 1.31 254.42 -0.6427E+02 0.6056E+02 24 9 75 1.31 361.82 -0.9139E+02 0.6714E+02 46 32 12 1.31 331.18 -0.8365E+02 0.5280E+02 46 1 49 1.31 315.02 -0.7957E+02 0.7039E+02 52 6 32 1.31 296.78 -0.7497E+02 0.5024E+02 46 18 41 1.31 257.96 -0.6516E+02 0.5746E+02 44 24 39 1.31 228.18 -0.5764E+02 0.4472E+02 29 27 60 1.31 245.39 -0.6198E+02 0.6015E+02 31 12 68 1.31 253.33 -0.6399E+02 0.5209E+02 43 36 11 1.31 224.25 -0.5664E+02 0.4962E+02 48 26 22 1.31 295.96 -0.7476E+02 0.4726E+02 43 25 40 1.31 244.41 -0.6174E+02 0.4577E+02 35 29 50 1.31 227.44 -0.5745E+02 0.5124E+02 39 16 56 1.31 252.67 -0.6382E+02 0.7979E+02 17 9 79 1.31 231.35 -0.5844E+02 0.4045E+02 49 21 28 1.31 231.80 -0.5855E+02 0.5022E+02 48 4 44 1.31 237.33 -0.5995E+02 0.4533E+02 32 4 69 1.31 268.27 -0.6776E+02 0.6463E+02 38 11 60 1.31 280.36 -0.7082E+02 0.5030E+02 44 9 51 1.31 294.89 -0.7449E+02 0.6195E+02 49 27 12 1.31 320.97 -0.8108E+02 0.4387E+02 33 23 59 1.31 287.48 -0.7262E+02 0.5738E+02 32 22 61 1.31 355.03 -0.8968E+02 0.6023E+02 32 14 66 1.31 228.14 -0.5763E+02 0.8050E+02 40 11 57 1.31 432.65 -0.1093E+03 0.6322E+02 30 3 71 1.31 447.38 -0.1130E+03 0.6771E+02 31 14 67 1.32 243.95 -0.6162E+02 0.6595E+02 23 21 70 1.32 311.08 -0.7858E+02 0.5966E+02 22 15 74 1.32 280.59 -0.7088E+02 0.5318E+02 38 2 62 1.32 338.11 -0.8541E+02 0.9389E+02 33 27 55 1.32 496.58 -0.1254E+03 0.6669E+02 35 7 65 1.32 571.20 -0.1443E+03 0.7948E+02 54 16 6 1.32 313.08 -0.7908E+02 0.4432E+02 33 2 68 1.32 513.47 -0.1297E+03 0.9007E+02 51 18 24 1.32 302.63 -0.7644E+02 0.3891E+02 44 28 32 1.32 255.96 -0.6465E+02 0.5125E+02 36 16 60 1.32 272.50 -0.6883E+02 0.8039E+02 25 20 69 1.32 258.15 -0.6521E+02 0.6416E+02 43 36 9 1.32 225.97 -0.5708E+02 0.6815E+02 16 5 80 1.32 263.19 -0.6648E+02 0.3855E+02 12 8 81 1.32 295.61 -0.7467E+02 0.3992E+02 46 30 19 1.32 242.69 -0.6130E+02 0.4545E+02 40 32 35 1.32 283.90 -0.7171E+02 0.5122E+02 39 5 60 1.32 288.72 -0.7293E+02 0.6530E+02 46 29 22 1.32 276.68 -0.6989E+02 0.5068E+02 37 22 54 1.32 241.87 -0.6109E+02 0.7838E+02 34 21 59 1.32 243.56 -0.6152E+02 0.6610E+02 24 21 69 1.32 333.33 -0.8420E+02 0.6581E+02 56 6 2 1.32 287.68 -0.7267E+02 0.4201E+02 47 23 31 1.32 242.35 -0.6122E+02 0.4629E+02 41 11 55 1.32 440.43 -0.1113E+03 0.6116E+02 37 25 51 1.32 368.91 -0.9319E+02 0.5775E+02 38 16 57 1.32 281.56 -0.7112E+02 0.8374E+02 49 3 41 1.32 262.19 -0.6623E+02 0.4442E+02 26 20 68 1.32 425.29 -0.1074E+03 0.8427E+02 42 37 9 1.32 253.26 -0.6397E+02 0.4968E+02 41 23 46 1.32 276.84 -0.6993E+02 0.5713E+02 42 28 37 1.32 345.83 -0.8736E+02 0.5702E+02 28 10 71 1.32 285.77 -0.7219E+02 0.5947E+02 35 12 63 1.32 280.72 -0.7091E+02 0.4952E+02 39 15 56 1.32 380.13 -0.9602E+02 0.6370E+02 39 18 54 1.32 382.36 -0.9658E+02 0.8123E+02 47 29 16 1.32 251.38 -0.6350E+02 0.4753E+02 43 27 36 1.32 234.68 -0.5928E+02 0.4543E+02 37 18 57 1.32 244.04 -0.6164E+02 0.1002E+03 44 1 52 1.32 354.48 -0.8954E+02 0.6455E+02 48 13 39 1.32 258.91 -0.6540E+02 0.4451E+02 41 3 57 1.32 236.82 -0.5982E+02 0.7192E+02 35 9 64 1.32 334.19 -0.8442E+02 0.5584E+02 48 26 20 1.32 264.28 -0.6676E+02 0.5000E+02 26 2 74 1.32 339.67 -0.8580E+02 0.5316E+02 27 24 64 1.32 278.80 -0.7042E+02 0.7008E+02 20 2 78 1.32 231.75 -0.5854E+02 0.4746E+02 42 29 35 1.32 230.35 -0.5818E+02 0.5074E+02 31 20 63 1.32 275.88 -0.6969E+02 0.5606E+02 51 23 8 1.32 225.52 -0.5697E+02 0.5104E+02 51 8 33 1.32 242.95 -0.6137E+02 0.4265E+02 36 21 56 1.32 295.68 -0.7469E+02 0.6924E+02 40 39 9 1.32 260.05 -0.6569E+02 0.4661E+02 NUMBER OF UNIQUE ALIEN REFLECTIONS WITH A Z-SCORE ABOVE LIMIT 4001 (ALIENS ABOVE LIMIT (REJECT_ALIEN= 20.0) ARE MARKED INVALID) NUMBER OF REFLECTION RECORDS ON OUTPUT FILE "XDS_ASCII.HKL" 955926 NUMBER OF ACCEPTED OBSERVATIONS (INCLUDING SYSTEMATIC ABSENCES) 911598 NUMBER OF REJECTED MISFITS & ALIENS (marked by -1*SIGMA(IOBS)) 44328 cpu time used 74.1 sec elapsed wall-clock time 358.8 sec