***** 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= 73.920 73.920 109.994 90.000 90.000 90.000 as used by INTEGRATE FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 431730 MINPK= 75.00000 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 34.480 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=/Users/jfraser/METHODS/yhsp90-02/collect_2_0????.cbf CBF DATA_RANGE= 1 1685 ROTATION_AXIS= 0.999987 -0.002728 0.004401 OSCILLATION_RANGE= 0.100000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.115830 INCIDENT_BEAM_DIRECTION= -0.003043 -0.000551 0.896189 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= 1234.59 ORGY= 1253.48 DETECTOR_DISTANCE= 274.890 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.= 0.046 REFLECTING_RANGE_E.S.D.= 0.151 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 520981 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 ... 1685 0 OVERLOADED REFLECTIONS (IGNORED) 114 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES OR TOO CLOSE TO ROTATION AXIS (IGNORED) 520867 REFLECTIONS ACCEPTED NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL" 927 ****************************************************************************** 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= 73.92 73.92 109.99 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 14648 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 * 31 aP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 -1 0 0 0 0 -1 0 0 0 0 1 0 * 44 aP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 33 mP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 35 mP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 0 -1 0 0 -1 0 0 0 0 0 -1 0 * 32 oP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 34 mP 0.0 73.9 110.0 73.9 90.0 90.0 90.0 -1 0 0 0 0 0 -1 0 0 -1 0 0 * 10 mC 0.0 104.5 104.5 110.0 90.0 90.0 90.0 -1 -1 0 0 -1 1 0 0 0 0 -1 0 * 14 mC 0.0 104.5 104.5 110.0 90.0 90.0 90.0 1 1 0 0 -1 1 0 0 0 0 1 0 * 11 tP 0.0 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 * 13 oC 0.0 104.5 104.5 110.0 90.0 90.0 90.0 1 1 0 0 -1 1 0 0 0 0 1 0 37 mC 250.0 232.1 73.9 73.9 90.0 90.0 71.4 1 0 2 0 1 0 0 0 0 1 0 0 28 mC 250.0 73.9 232.1 73.9 90.0 90.0 71.4 1 0 0 0 1 0 2 0 0 -1 0 0 36 oC 250.0 73.9 232.1 73.9 90.0 90.0 108.6 1 0 0 0 -1 0 -2 0 0 1 0 0 29 mC 250.0 73.9 165.2 110.0 90.0 90.0 63.4 -1 0 0 0 -1 2 0 0 0 0 -1 0 41 mC 250.0 232.1 73.9 73.9 90.0 90.0 71.4 0 -1 -2 0 0 -1 0 0 -1 0 0 0 39 mC 250.0 165.2 73.9 110.0 90.0 90.0 63.4 -1 -2 0 0 -1 0 0 0 0 0 -1 0 30 mC 250.0 73.9 232.1 73.9 90.0 90.0 71.4 1 0 0 0 1 0 2 0 0 -1 0 0 40 oC 250.0 73.9 232.1 73.9 90.0 90.0 108.6 1 0 0 0 -1 0 -2 0 0 1 0 0 38 oC 250.0 73.9 165.2 110.0 90.0 90.0 116.6 -1 0 0 0 1 2 0 0 0 0 -1 0 12 hP 250.0 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 27 mC 500.0 165.2 73.9 132.5 90.0 119.9 63.4 1 -2 0 0 1 0 0 0 0 1 1 0 42 oI 500.0 73.9 73.9 243.5 107.7 107.7 90.0 -1 0 0 0 0 -1 0 0 1 1 2 0 15 tI 500.0 73.9 73.9 243.5 72.3 72.3 90.0 1 0 0 0 0 1 0 0 1 1 2 0 20 mC 608.1 132.5 132.5 73.9 90.0 90.0 112.2 0 -1 1 0 0 -1 -1 0 1 0 0 0 23 oC 608.1 132.5 132.5 73.9 90.0 90.0 67.8 0 1 -1 0 0 -1 -1 0 -1 0 0 0 25 mC 608.1 132.5 132.5 73.9 90.0 90.0 67.8 0 1 1 0 0 -1 1 0 1 0 0 0 21 tP 608.1 73.9 110.0 73.9 90.0 90.0 90.0 0 1 0 0 0 0 -1 0 -1 0 0 0 2 hR 608.1 104.5 132.5 151.7 109.3 90.0 113.2 -1 1 0 0 1 0 1 0 1 1 -1 0 3 cP 608.1 73.9 73.9 110.0 90.0 90.0 90.0 1 0 0 0 0 1 0 0 0 0 1 0 4 hR 608.1 104.5 132.5 151.7 109.3 90.0 113.2 1 -1 0 0 -1 0 1 0 -1 -1 -1 0 26 oF 625.0 73.9 165.2 232.1 81.8 108.6 116.6 -1 0 0 0 1 -2 0 0 1 0 2 0 9 hR 750.0 73.9 104.5 346.1 90.0 102.3 135.0 -1 0 0 0 1 -1 0 0 1 1 3 0 5 cI 774.8 132.5 104.5 132.5 66.8 46.4 66.8 1 0 1 0 1 1 0 0 0 1 1 0 22 hP 858.1 73.9 110.0 73.9 90.0 90.0 90.0 0 1 0 0 0 0 1 0 1 0 0 0 1 cF 858.1 151.7 151.7 151.7 121.7 87.1 121.7 -1 1 1 0 -1 -1 -1 0 1 -1 1 0 6 tI 999.0 132.5 132.5 104.5 66.8 66.8 46.4 0 -1 1 0 -1 0 1 0 -1 -1 0 0 7 tI 999.0 132.5 104.5 132.5 66.8 46.4 66.8 -1 0 -1 0 -1 1 0 0 0 1 -1 0 8 oI 999.0 104.5 132.5 132.5 46.4 66.8 66.8 1 -1 0 0 1 0 1 0 0 -1 1 0 16 oF 999.0 104.5 104.5 243.5 90.0 115.4 90.0 -1 -1 0 0 1 -1 0 0 1 1 2 0 17 mC 999.0 104.5 104.5 132.5 66.8 113.2 90.0 1 -1 0 0 -1 -1 0 0 -1 0 -1 0 18 tI 999.0 132.5 151.7 73.9 60.9 90.0 109.3 0 1 1 0 -1 1 -1 0 -1 0 0 0 19 oI 999.0 73.9 132.5 151.7 70.7 60.9 90.0 1 0 0 0 0 1 1 0 1 -1 1 0 24 hR 999.0 198.5 132.5 73.9 90.0 68.1 87.4 1 2 1 0 0 -1 1 0 1 0 0 0 43 mI 999.0 104.5 243.5 73.9 107.7 135.0 64.6 1 1 0 0 1 1 2 0 0 -1 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 37.7 13349 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= 73.92 73.92 109.99 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 8.708 -15.958 71.613 UNIT_CELL_B-AXIS= -13.119 70.615 17.331 UNIT_CELL_C-AXIS= -107.464 -21.971 8.172 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 163582 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.38 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 89 UNIT CELL PARAMETERS 73.923 73.923 109.998 90.000 90.000 90.000 E.S.D. OF CELL PARAMETERS 4.2E-02 4.2E-02 7.4E-03 0.0E+00 0.0E+00 0.0E+00 REC. CELL PARAMETERS 0.013528 0.013528 0.009091 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 8.708 -15.960 71.653 COORDINATES OF UNIT CELL B-AXIS -13.108 70.657 17.331 COORDINATES OF UNIT CELL C-AXIS -107.477 -21.944 8.174 CRYSTAL MOSAICITY (DEGREES) 0.151 LAB COORDINATES OF ROTATION AXIS 0.999987 -0.002753 0.004323 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002913 -0.000605 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.15 1252.53 DETECTOR ORIGIN (PIXELS) AT 1234.34 1253.60 CRYSTAL TO DETECTOR DISTANCE (mm) 274.90 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= 73.92 73.92 110.00 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 51602 1000.123 1.013 0.05 0.15 51740 1000.720 1.013 0.15 0.25 51679 1006.156 1.007 0.25 0.35 51848 988.983 1.025 0.35 0.45 51533 1020.036 0.994 0.45 0.55 51858 1049.134 0.966 0.55 0.65 52031 1003.056 1.010 0.65 0.75 51658 1034.780 0.979 0.75 0.85 51733 1036.504 0.978 0.85 0.95 52173 995.722 1.018 -0.05 0.95 517855 1013.502 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 680 DEGREES OF FREEDOM OF CHI^2 FIT 154183.9 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.234 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf XMIN= 0.5 XMAX= 1684.0 NXBIN= 34 YMIN= 0.00091 YMAX= 0.52910 NYBIN= 20 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 183517 ****************************************************************************** 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 3660 DEGREES OF FREEDOM OF CHI^2 FIT 153944.7 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.222 NUMBER OF CYCLES CARRIED OUT 5 CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf XMIN= 4.8 XMAX= 2457.6 NXBIN= 60 YMIN= 4.5 YMAX= 2522.6 NYBIN= 61 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 183517 ****************************************************************************** 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 442 DEGREES OF FREEDOM OF CHI^2 FIT 154199.0 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.158 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf XMIN= 0.5 XMAX= 1684.0 NXBIN= 34 DETECTOR_SURFACE_POSITION= 1231 1264 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= 288 1664 DETECTOR_SURFACE_POSITION= 288 863 DETECTOR_SURFACE_POSITION= 841 296 DETECTOR_SURFACE_POSITION= 1622 296 DETECTOR_SURFACE_POSITION= 2174 863 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 183517 ****************************************************************************** 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 2.024E+00 2.733E-03 13.45 ****************************************************************************** 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 33.059 12.703 13.12 0.79 4.26 5.65 1048 1050 21 12.703 9.334 13.28 0.77 4.35 5.67 1675 1675 44 9.334 7.724 12.97 0.95 4.40 5.65 1748 1749 74 7.724 6.736 12.71 1.08 4.90 5.68 2067 2069 126 6.736 6.050 12.55 1.16 5.21 5.72 2439 2441 109 6.050 5.538 12.60 1.10 5.24 5.73 2803 2804 175 5.538 5.137 12.64 1.13 5.44 5.75 3056 3058 242 5.137 4.813 12.72 1.18 5.38 5.73 3167 3168 312 4.813 4.543 12.75 1.23 5.53 5.73 3426 3427 300 4.543 4.314 12.93 1.23 5.74 5.67 3284 3284 272 4.314 4.116 12.85 1.31 5.88 5.69 3208 3208 241 4.116 3.944 12.61 1.31 6.04 5.72 3633 3634 336 3.944 3.791 12.50 1.34 6.06 5.76 3722 3722 414 3.791 3.655 12.50 1.33 5.99 5.77 4144 4144 412 3.655 3.532 12.11 1.41 6.35 5.82 4139 4139 445 3.532 3.421 11.77 1.36 6.39 5.87 4489 4489 453 3.421 3.320 11.68 1.39 6.31 5.91 4627 4627 426 3.320 3.228 11.51 1.34 6.49 5.97 4702 4702 467 3.228 3.142 10.97 1.33 6.68 6.10 5012 5012 451 3.142 3.064 10.51 1.36 6.85 6.22 5050 5050 417 3.064 2.990 10.02 1.29 6.84 6.31 5027 5027 317 2.990 2.922 10.00 1.41 7.36 6.40 4764 4764 397 2.922 2.858 9.76 1.35 7.37 6.53 4800 4800 363 2.858 2.799 9.24 1.33 7.77 6.86 5173 5173 377 2.799 2.742 8.33 1.23 8.20 7.42 5601 5601 240 2.742 2.690 8.10 1.20 8.63 7.70 5863 5863 250 2.690 2.640 8.07 1.25 8.71 7.70 5896 5896 238 2.640 2.592 7.74 1.15 8.89 8.09 6217 6217 250 2.592 2.548 7.50 1.21 9.39 8.21 5827 5827 284 2.548 2.505 7.33 1.19 9.67 8.44 6583 6584 240 2.505 2.464 7.19 1.18 9.67 8.68 6348 6348 290 2.464 2.426 6.49 1.13 10.80 9.80 6656 6656 258 2.426 2.389 6.04 1.09 11.32 10.52 6725 6725 188 2.389 2.354 5.89 1.03 11.44 10.83 6988 6989 172 2.354 2.320 5.60 1.05 12.49 11.66 6384 6384 157 2.320 2.288 5.40 1.02 12.90 12.15 6353 6354 161 2.288 2.257 5.15 0.99 14.00 13.39 6345 6345 136 2.257 2.227 4.86 0.96 13.84 13.50 6699 6699 154 2.227 2.198 4.56 0.94 15.19 15.21 7088 7088 113 2.198 2.171 4.12 0.89 16.87 17.26 6920 6920 83 2.171 2.144 4.22 0.91 16.58 16.91 7669 7669 95 2.144 2.119 3.84 0.84 18.33 19.62 7362 7362 71 2.119 2.094 3.53 0.77 18.78 21.29 7749 7750 37 2.094 2.070 3.30 0.80 20.82 23.15 7649 7649 68 2.070 2.047 2.92 0.73 22.95 26.87 7881 7882 74 2.047 2.025 2.94 0.73 22.87 26.63 8328 8328 41 2.025 2.003 2.52 0.69 26.51 31.93 7850 7850 43 2.003 1.982 2.37 0.64 27.50 34.61 8601 8601 28 1.982 1.962 2.12 0.64 31.22 39.10 8114 8114 21 1.962 1.943 1.92 0.59 32.20 42.33 7766 7766 23 1.943 1.923 1.81 0.66 36.02 44.77 7921 7921 43 1.923 1.905 1.66 0.63 38.68 49.20 7555 7556 41 1.905 1.887 1.47 0.63 43.87 55.67 7995 7995 28 1.887 1.869 1.39 0.61 45.82 58.94 8140 8141 14 1.869 1.852 1.18 0.60 51.71 67.25 8563 8563 50 1.852 1.836 1.06 0.68 58.92 73.37 8349 8349 62 1.836 1.820 0.93 0.67 65.88 82.75 8763 8763 72 1.820 1.804 0.88 0.67 70.24 87.19 8597 8598 57 1.804 1.789 0.86 0.66 70.14 88.36 9089 9089 61 1.789 1.774 0.73 0.62 80.87 104.09 8995 8996 38 1.774 1.759 0.66 0.59 86.18 113.89 8941 8941 30 1.759 1.745 0.57 0.56 97.19 130.96 9046 9046 34 1.745 1.731 0.55 0.57 100.30 134.49 9629 9629 18 1.731 1.718 0.51 0.53 106.71 146.96 9032 9037 28 1.718 1.704 0.43 0.49 119.18 171.90 9038 9040 13 1.704 1.691 0.42 0.50 119.79 171.25 8393 8393 11 1.691 1.679 0.37 0.46 134.80 199.52 7244 7250 4 1.679 1.666 0.34 0.46 144.39 213.91 7232 7246 3 1.666 1.654 0.29 0.45 164.73 246.99 6381 6403 1 1.654 1.643 0.30 0.42 160.51 247.92 6121 6139 0 1.643 1.631 0.26 0.42 174.09 269.02 5620 5641 0 1.631 1.620 0.25 0.42 181.68 283.20 5348 5371 0 1.620 1.609 0.20 0.41 227.57 358.44 5238 5271 1 1.609 1.598 0.19 0.39 231.67 369.99 4627 4656 0 1.598 1.587 0.18 0.40 250.91 401.96 4580 4601 0 1.587 1.577 0.15 0.38 280.00 456.43 4188 4213 0 1.577 1.566 0.16 0.38 267.86 434.52 4159 4183 0 1.566 1.556 0.14 0.37 307.88 505.35 3875 3898 0 1.556 1.546 0.14 0.38 323.49 518.59 3523 3549 0 1.546 1.537 0.11 0.36 379.96 638.30 3227 3249 0 1.537 1.527 0.09 0.38 487.63 784.74 3245 3262 0 1.527 1.518 0.09 0.40 499.45 789.08 2968 2982 4 1.518 1.509 0.08 0.36 494.84 817.89 2887 2905 0 1.509 1.500 0.06 0.36 668.27 1113.68 2673 2693 0 1.500 1.491 0.07 0.36 582.85 975.44 2293 2312 0 1.491 1.482 0.06 0.37 673.91 1116.12 2189 2209 0 1.482 1.474 0.05 0.37 814.93 1349.77 1950 1966 2 1.474 1.465 0.03 0.37 1535.95 2573.44 1858 1883 2 1.465 1.457 0.06 0.36 647.33 1090.77 1604 1634 0 1.457 1.449 0.08 0.35 453.11 767.81 1190 1220 0 1.449 1.441 0.13 0.29 282.99 535.28 867 888 0 1.441 1.433 0.11 0.32 365.81 645.72 830 851 0 1.433 1.425 0.13 0.31 276.92 495.69 682 709 0 1.425 1.418 0.12 0.30 292.15 533.72 536 568 0 1.418 1.410 0.08 0.28 415.86 788.85 523 568 0 1.410 1.403 0.04 0.36 731.30 1202.90 465 527 0 1.403 1.396 0.00 0.31 943.10 1649.46 317 382 0 1.396 1.389 -0.05 0.31 -99.90 -99.90 161 235 0 1.389 1.382 -0.14 0.29 -99.90 -99.90 24 97 0 1.382 1.375 -0.10 0.58 -99.90 -99.90 2 31 0 -------------------------------------------------------------------------- 33.059 1.375 4.03 0.80 8.21 8.79 505338 506332 11523 ****************************************************************************** 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= 1 188 ****************************************************************************** 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 4.10 3077 1765 2696 65.5% 3.7% 4.5% 2299 16.54 4.9% 99.5* -51 0.428 93 2.91 5396 3382 4503 75.1% 4.2% 4.4% 3875 14.53 5.8% 99.4* -16 0.619 12 2.38 7430 4325 5711 75.7% 5.5% 5.5% 5764 10.81 7.6% 98.9* 6 0.806 68 2.06 8677 4660 6676 69.8% 9.2% 9.2% 7040 7.09 12.3% 98.1* -16 0.686 236 1.84 9926 4919 7502 65.6% 20.2% 22.7% 8344 3.47 26.1% 92.9* -29 0.572 524 1.68 10886 5087 8260 61.6% 48.1% 68.4% 9288 1.26 61.1% 69.0* -22 0.514 810 1.56 6629 4018 8954 44.9% 104.6% 162.5% 4565 0.44 139.0% 23.7* 2 0.510 188 1.46 3264 2593 9585 27.1% 190.7% 303.5% 1331 0.17 268.9% 8.8 -1 0.409 3 1.37 689 602 10186 5.9% 281.7% 395.3% 174 0.13 398.3% -14.1 0 0.000 0 total 55974 31351 64073 48.9% 5.6% 6.4% 42680 5.87 7.5% 99.6* -21 0.557 1934 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 57447 NUMBER OF REJECTED MISFITS 1473 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 55974 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 31351 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 375 ****************************************************************************** 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 4.10 6135 2184 2696 81.0% 3.9% 5.0% 5639 20.73 4.6% 99.6* -19 0.607 648 2.91 10775 3960 4503 87.9% 4.6% 5.0% 9917 18.61 5.6% 99.5* -8 0.760 1125 2.38 14870 5404 5711 94.6% 5.6% 6.1% 14047 13.66 6.9% 99.3* -3 0.730 1470 2.06 17459 6396 6676 95.8% 8.9% 9.6% 16617 8.88 11.0% 98.5* -8 0.669 1716 1.84 19893 7179 7502 95.7% 17.6% 21.7% 19112 4.41 21.8% 95.0* -15 0.594 2035 1.68 21744 7849 8260 95.0% 44.4% 66.0% 20841 1.62 54.7% 74.3* -10 0.525 2304 1.56 13215 6567 8954 73.3% 103.7% 165.6% 10847 0.56 133.1% 33.4* -1 0.487 617 1.46 6569 4212 9585 43.9% 228.7% 375.2% 4162 0.21 304.7% 8.4 -9 0.358 57 1.37 1439 1044 10186 10.2% 332.8% 556.3% 721 0.13 452.2% -10.4 -3 0.396 4 total 112099 44795 64073 69.9% 5.7% 7.0% 101903 6.67 7.0% 99.7* -9 0.623 9976 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 115192 NUMBER OF REJECTED MISFITS 3093 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 112099 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 44795 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 562 ****************************************************************************** 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 4.10 9221 2246 2696 83.3% 4.0% 5.3% 8940 24.93 4.6% 99.7* -11 0.664 1040 2.91 16193 4083 4503 90.7% 4.6% 5.3% 15786 22.53 5.2% 99.7* 3 0.819 2014 2.38 22384 5516 5711 96.6% 5.8% 6.5% 22024 16.71 6.6% 99.5* 2 0.759 3139 2.06 26292 6535 6676 97.9% 8.9% 10.1% 26043 10.93 10.3% 99.0* -4 0.675 3863 1.84 29821 7324 7502 97.6% 18.0% 23.0% 29594 5.40 20.6% 96.9* -7 0.607 4590 1.68 32706 7988 8260 96.7% 46.2% 69.9% 32472 1.99 53.0% 82.6* -2 0.541 5183 1.56 19825 6768 8954 75.6% 105.0% 167.7% 19186 0.66 127.9% 37.6* 1 0.499 1885 1.46 9832 4435 9585 46.3% 242.1% 398.7% 8914 0.22 311.9% 7.1 -3 0.424 463 1.37 2146 1273 10186 12.5% 267.6% 471.3% 1529 0.12 354.8% -6.7 -12 0.394 37 total 168420 46168 64073 72.1% 5.9% 7.5% 164488 8.07 6.8% 99.8* -2 0.633 22214 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 172826 NUMBER OF REJECTED MISFITS 4406 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 168420 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 46168 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 749 ****************************************************************************** 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 4.10 12399 2607 2696 96.7% 4.1% 5.4% 12184 27.04 4.6% 99.8* -17 0.634 1506 2.91 21835 4387 4503 97.4% 4.8% 5.5% 21654 25.44 5.4% 99.7* -5 0.776 2877 2.38 29928 5651 5711 98.9% 6.2% 6.7% 29809 19.24 6.9% 99.7* -8 0.720 4157 2.06 35089 6614 6676 99.1% 9.6% 10.6% 35002 12.51 10.7% 99.3* -8 0.674 5015 1.84 39812 7400 7502 98.6% 19.3% 24.9% 39721 6.05 21.4% 97.6* -9 0.590 5732 1.68 43665 8092 8260 98.0% 51.1% 76.5% 43552 2.16 56.5% 85.0* -3 0.543 6286 1.56 26395 6936 8954 77.5% 118.8% 190.0% 26056 0.70 137.9% 41.7* 1 0.500 3235 1.46 13072 4740 9585 49.5% 295.5% 487.9% 12430 0.21 362.1% 7.5 -2 0.439 1211 1.37 2821 1602 10186 15.7% 270.5% 482.1% 2007 0.13 348.4% -8.1 7 0.459 83 total 225016 48029 64073 75.0% 6.2% 7.7% 222415 9.20 6.9% 99.8* -6 0.616 30102 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 230303 NUMBER OF REJECTED MISFITS 5287 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 225016 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 48029 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 937 ****************************************************************************** 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 4.10 15643 2650 2696 98.3% 4.4% 5.5% 15582 30.36 4.8% 99.8* -18 0.657 1775 2.91 27588 4443 4503 98.7% 5.4% 5.6% 27518 28.40 5.9% 99.7* -15 0.764 3398 2.38 37501 5686 5711 99.6% 6.8% 7.0% 37445 21.25 7.4% 99.7* -17 0.709 4732 2.06 43899 6643 6676 99.5% 10.6% 11.4% 43841 13.60 11.5% 99.3* -12 0.658 5675 1.84 49873 7443 7502 99.2% 21.5% 27.7% 49785 6.42 23.3% 97.9* -9 0.591 6435 1.68 54719 8135 8260 98.5% 58.9% 84.7% 54629 2.23 63.8% 84.7* -7 0.546 7052 1.56 32971 6954 8954 77.7% 135.0% 213.2% 32761 0.70 151.9% 39.1* 4 0.513 4487 1.46 16351 4898 9585 51.1% 343.6% 564.5% 15953 0.20 406.5% 7.9 -2 0.433 1803 1.37 3469 1782 10186 17.5% 320.5% 556.2% 2686 0.11 407.0% -14.5 1 0.464 119 total 282014 48634 64073 75.9% 6.7% 7.9% 280200 10.07 7.3% 99.8* -10 0.610 35476 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 288124 NUMBER OF REJECTED MISFITS 6110 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 282014 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 48634 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1124 ****************************************************************************** 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 4.10 18862 2672 2696 99.1% 4.9% 5.6% 18820 33.06 5.3% 99.8* -19 0.682 1856 2.91 33276 4492 4503 99.8% 5.9% 5.7% 33241 30.75 6.4% 99.7* -16 0.798 3580 2.38 44979 5700 5711 99.8% 7.6% 7.3% 44957 22.73 8.2% 99.6* -18 0.724 4839 2.06 52695 6649 6676 99.6% 11.9% 12.6% 52672 14.29 12.8% 99.3* -13 0.662 5787 1.84 59949 7450 7502 99.3% 24.3% 31.3% 59909 6.64 26.0% 97.9* -10 0.594 6555 1.68 65655 8143 8260 98.6% 66.7% 92.2% 65601 2.24 71.2% 83.9* -7 0.570 7169 1.56 39483 6956 8954 77.7% 149.4% 233.2% 39307 0.70 164.6% 39.5* 2 0.520 5194 1.46 19573 4902 9585 51.1% 383.8% 629.7% 19301 0.20 441.3% 8.1 -1 0.437 2596 1.37 4177 1965 10186 19.3% 335.4% 586.7% 3384 0.11 417.3% -12.1 3 0.478 211 total 338649 48929 64073 76.4% 7.4% 8.2% 337192 10.73 7.9% 99.8* -10 0.619 37787 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 345808 NUMBER OF REJECTED MISFITS 7159 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 338649 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 48929 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1311 ****************************************************************************** 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 4.10 22043 2680 2696 99.4% 5.2% 5.6% 22023 35.51 5.5% 99.8* -23 0.678 1892 2.91 38796 4496 4503 99.8% 6.2% 5.8% 38781 32.86 6.6% 99.7* -19 0.790 3684 2.38 52457 5700 5711 99.8% 8.2% 7.6% 52446 23.86 8.7% 99.7* -20 0.720 4904 2.06 61443 6650 6676 99.6% 13.1% 14.0% 61427 14.75 13.9% 99.4* -13 0.666 5857 1.84 69916 7452 7502 99.3% 27.2% 35.1% 69893 6.77 28.8% 97.9* -10 0.596 6645 1.68 76564 8147 8260 98.6% 75.0% 99.4% 76524 2.19 79.3% 81.8* -17 0.564 7265 1.56 45949 6956 8954 77.7% 163.3% 252.1% 45779 0.68 177.3% 36.4* 2 0.526 5590 1.46 22795 4909 9585 51.2% 421.8% 688.7% 22577 0.19 475.0% 7.7 -1 0.442 3163 1.37 4932 2026 10186 19.9% 364.1% 635.7% 4253 0.12 442.3% -9.7 -1 0.470 353 total 394895 49016 64073 76.5% 7.8% 8.5% 393703 11.25 8.3% 99.8* -13 0.615 39353 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 403364 NUMBER OF REJECTED MISFITS 8469 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 394895 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 49016 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1498 ****************************************************************************** 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 4.10 25208 2680 2696 99.4% 5.2% 5.7% 25188 37.86 5.5% 99.7* -27 0.646 1905 2.91 44382 4496 4503 99.8% 6.3% 5.9% 44373 34.90 6.7% 99.8* -23 0.757 3716 2.38 59854 5701 5711 99.8% 8.7% 7.9% 59851 24.94 9.1% 99.7* -21 0.718 4926 2.06 70105 6650 6676 99.6% 14.5% 15.2% 70101 15.18 15.3% 99.4* -15 0.669 5885 1.84 79853 7454 7502 99.4% 30.3% 38.5% 79843 6.88 31.8% 98.0* -13 0.582 6685 1.68 87421 8151 8260 98.7% 82.0% 107.4% 87398 2.18 86.1% 82.1* -22 0.548 7327 1.56 52451 7017 8954 78.4% 177.6% 274.4% 52306 0.66 190.9% 36.0* 2 0.519 5672 1.46 26058 4979 9585 51.9% 463.5% 758.7% 25849 0.18 514.3% 7.7 -1 0.436 3418 1.37 5644 2074 10186 20.4% 388.9% 683.8% 5078 0.11 466.1% -11.8 -1 0.446 466 total 450976 49202 64073 76.8% 8.1% 8.7% 449987 11.71 8.5% 99.8* -15 0.602 40000 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 460858 NUMBER OF REJECTED MISFITS 9882 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 450976 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 49202 ****************************************************************************** STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE= 1 1685) 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 4 27.500 0.5107E+05 0.3801E+04 13.44 1 0 0 5 22.000 0.8647E+01 0.1464E+01 5.91 1 0 0 6 18.333 0.8005E+01 0.1260E+01 6.35 2 0 0 7 15.714 0.6140E+01 0.1315E+01 4.67 2 0 0 8 13.750 0.3276E+04 0.1726E+03 18.98 2 0 0 9 12.222 -0.1198E+01 0.1578E+01 -0.76 2 0 0 10 11.000 0.3422E+01 0.1746E+01 1.96 2 0 0 11 10.000 0.1161E+01 0.1839E+01 0.63 2 0 0 12 9.167 0.4124E+03 0.2199E+02 18.75 2 0 0 13 8.461 0.3438E+01 0.2106E+01 1.63 2 0 0 14 7.857 0.3965E+01 0.2272E+01 1.75 2 0 0 15 7.333 0.3377E+00 0.3692E+01 0.09 1 0 0 16 6.875 0.1966E+04 0.1467E+03 13.40 1 0 0 17 6.470 0.3402E+01 0.3809E+01 0.89 1 0 0 18 6.111 0.2509E+02 0.4639E+01 5.41 1 0 0 19 5.789 0.1609E+02 0.4577E+01 3.52 1 0 0 20 5.500 0.3457E+03 0.2656E+02 13.02 1 0 0 21 5.238 0.1005E+02 0.5048E+01 1.99 1 0 0 22 5.000 0.1632E+02 0.5541E+01 2.95 1 0 0 23 4.783 0.2134E+02 0.5688E+01 3.75 1 0 0 25 4.400 -0.4608E+01 0.5317E+01 -0.87 2 0 0 26 4.231 0.3019E+02 0.6257E+01 4.83 2 0 0 27 4.074 0.3032E+02 0.6966E+01 4.35 2 0 0 28 3.929 0.4515E+04 0.2383E+03 18.95 2 0 0 29 3.793 0.3468E+02 0.7455E+01 4.65 2 0 0 30 3.667 0.2746E+02 0.7886E+01 3.48 2 0 0 31 3.548 0.1456E+02 0.8140E+01 1.79 2 0 0 32 3.437 0.6481E+04 0.3433E+03 18.88 2 0 0 33 3.333 -0.1225E+01 0.8576E+01 -0.14 2 0 0 34 3.235 0.1321E+02 0.8263E+01 1.60 2 0 0 35 3.143 -0.3361E+00 0.8148E+01 -0.04 2 0 0 36 3.056 0.1832E+04 0.9745E+02 18.80 2 0 0 37 2.973 0.4683E+01 0.8045E+01 0.58 2 0 0 38 2.895 -0.1741E+01 0.7609E+01 -0.23 2 0 0 39 2.820 -0.1521E+00 0.7475E+01 -0.02 2 0 0 40 2.750 0.8478E+03 0.4585E+02 18.49 2 0 0 41 2.683 -0.1199E+01 0.6866E+01 -0.17 2 3 0 0 24.641 0.2514E+05 0.9357E+03 26.87 4 4 0 0 18.481 0.9099E+04 0.3388E+03 26.86 4 5 0 0 14.785 0.5036E+04 0.1877E+03 26.83 4 6 0 0 12.321 0.1343E+04 0.5847E+02 22.97 3 7 0 0 10.560 0.2773E+05 0.1192E+04 23.27 3 8 0 0 9.240 0.1134E+05 0.5973E+03 18.98 2 9 0 0 8.214 0.5206E+05 0.3873E+04 13.44 1 10 0 0 7.392 0.5358E+03 0.2493E+02 21.49 3 11 0 0 6.720 0.1916E+04 0.8369E+02 22.89 3 12 0 0 6.160 0.3229E+04 0.1402E+03 23.03 3 13 0 0 5.686 0.1780E+05 0.7657E+03 23.24 3 14 0 0 5.280 0.6487E+04 0.2804E+03 23.14 3 15 0 0 4.928 0.2355E+03 0.1838E+02 12.81 2 16 0 0 4.620 0.4139E+05 0.1781E+04 23.23 3 17 0 0 4.348 0.9953E+05 0.5242E+04 18.99 2 18 0 0 4.107 0.4437E+01 0.2418E+02 0.18 1 19 0 0 3.891 0.2040E+05 0.8779E+03 23.23 3 20 0 0 3.696 0.5364E+03 0.3088E+02 17.37 3 21 0 0 3.520 0.7598E+02 0.1946E+02 3.91 3 22 0 0 3.360 0.2531E+02 0.2012E+02 1.26 3 23 0 0 3.214 0.2371E+04 0.1067E+03 22.21 3 24 0 0 3.080 0.2133E+05 0.9189E+03 23.21 3 25 0 0 2.957 0.3185E+04 0.1427E+03 22.32 3 26 0 0 2.843 0.2136E+04 0.1186E+03 18.01 2 27 0 0 2.738 0.8309E+03 0.4423E+02 18.79 3 28 0 0 2.640 0.1388E+04 0.6662E+02 20.83 3 29 0 0 2.549 0.1181E+05 0.5112E+03 23.10 3 30 0 0 2.464 0.1976E+02 0.2183E+02 0.91 3 31 0 0 2.385 0.6415E+02 0.2212E+02 2.90 3 32 0 0 2.310 0.1841E+02 0.2826E+02 0.65 2 33 0 0 2.240 0.1365E+04 0.6643E+02 20.55 3 34 0 0 2.174 0.6412E+01 0.2119E+02 0.30 4 35 0 0 2.112 0.1084E+04 0.5030E+02 21.56 4 36 0 0 2.053 0.1316E+04 0.5838E+02 22.54 4 37 0 0 1.998 0.5502E+01 0.2263E+02 0.24 4 38 0 0 1.945 0.4321E+03 0.3530E+02 12.24 3 39 0 0 1.895 0.5913E+02 0.3265E+02 1.81 2 40 0 0 1.848 0.2573E+03 0.3337E+02 7.71 3 41 0 0 1.803 0.2377E+02 0.2286E+02 1.04 4 42 0 0 1.760 0.5089E+02 0.2231E+02 2.28 4 43 0 0 1.719 0.1898E+02 0.2186E+02 0.87 4 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 4.10 28356 2680 2696 99.4% 5.2% 5.7% 28343 40.33 5.5% 99.8* -25 0.658 1915 2.91 49944 4496 4503 99.8% 6.4% 5.9% 49944 36.98 6.7% 99.8* -22 0.780 3731 2.38 67042 5701 5711 99.8% 9.0% 8.1% 67041 26.08 9.4% 99.7* -20 0.747 4936 2.06 78506 6652 6676 99.6% 15.5% 15.8% 78502 15.68 16.2% 99.5* -14 0.683 5895 1.84 89625 7454 7502 99.4% 32.6% 40.7% 89623 7.04 34.0% 98.1* -15 0.586 6704 1.68 98289 8153 8260 98.7% 86.6% 115.1% 98277 2.22 90.4% 83.5* -20 0.542 7391 1.56 58985 7159 8954 80.0% 189.9% 295.8% 58738 0.65 202.4% 34.8* -1 0.502 5741 1.46 29269 5083 9585 53.0% 504.5% 828.8% 29035 0.18 553.7% 6.0 -1 0.432 3546 1.37 6316 2136 10186 21.0% 405.4% 717.8% 5835 0.11 481.7% -12.0 -3 0.443 555 total 506332 49514 64073 77.3% 8.2% 8.8% 505338 12.19 8.6% 99.9* -15 0.606 40414 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 517855 NUMBER OF REJECTED MISFITS 11523 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 506332 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 49514 ****************************************************************************** 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= 9.216 B= 35.067 CORRELATION= 0.99 # RES SS log() BO 954 7.703 0.004 5.8494E+03 8.674 64.3 1529 4.805 0.011 5.7204E+03 8.652 26.0 1926 3.757 0.018 4.4976E+03 8.411 22.7 2236 3.185 0.025 2.2541E+03 7.720 30.3 2505 2.814 0.032 9.7889E+02 6.886 36.9 2754 2.548 0.039 5.8139E+02 6.365 37.0 2971 2.345 0.045 3.7919E+02 5.938 36.1 3159 2.185 0.052 2.7169E+02 5.605 34.5 3375 2.053 0.059 1.7258E+02 5.151 34.3 3527 1.942 0.066 9.6604E+01 4.571 35.0 3695 1.848 0.073 4.8845E+01 3.889 36.4 3886 1.766 0.080 2.7702E+01 3.322 36.8 3946 1.694 0.087 1.7369E+01 2.855 36.5 3473 1.631 0.094 1.1684E+01 2.458 36.0 2982 1.574 0.101 7.7130E+00 2.043 35.5 2549 1.522 0.108 4.0924E+00 1.409 36.2 2143 1.475 0.115 2.2855E+00 0.827 36.5 1162 1.433 0.122 6.1016E+00 1.809 30.4 741 1.399 0.128 -1.6975E+00 -999.999 -1000.0 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 3**2 15**3 105**4 360 7.703 1.037 0.992 0.835 361 4.805 0.842 0.788 0.682 363 3.757 1.031 1.121 1.164 357 3.185 1.182 1.352 1.434 361 2.814 1.078 1.034 0.894 360 2.548 0.945 1.017 1.037 351 2.345 1.101 1.223 1.209 348 2.185 0.996 0.936 0.757 355 2.053 1.092 1.172 1.186 344 1.942 1.120 1.406 1.650 336 1.848 0.854 0.682 0.484 346 1.766 1.058 0.972 0.814 320 1.694 1.346 1.427 1.500 213 1.631 1.410 1.196 1.047 170 1.574 2.219 2.013 2.243 141 1.522 6.296 -1.381 17.049 116 1.475 22.206 3.505 131.671 59 1.433 2.206 1.778 1.497 21 1.399 117.093 333.802 2910.059 5282 overall 1.716 1.110 4.382 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 2**2 6**3 24**4 594 7.703 1.250 1.872 2.900 1168 4.805 1.165 1.340 1.490 1563 3.757 1.034 1.158 1.441 1879 3.185 1.096 1.389 1.976 2144 2.814 1.106 1.318 1.587 2394 2.548 1.136 1.314 1.484 2620 2.345 1.151 1.402 1.683 2811 2.185 1.137 1.365 1.627 3020 2.053 1.095 1.305 1.586 3183 1.942 1.076 1.243 1.496 3359 1.848 1.064 1.120 1.165 3540 1.766 1.060 1.125 1.277 3626 1.694 1.162 1.278 1.466 3260 1.631 1.453 1.645 2.032 2812 1.574 2.249 2.615 4.386 2408 1.522 5.689 6.045 21.583 2027 1.475 19.174 17.007 232.675 1103 1.433 2.374 2.644 3.447 44231 overall 2.297 2.386 13.453 ======= 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 1.0 360 7.703 0.94 0.95 0.95 0.97 0.98 1.01 1.00 1.02 1.02 1.03 361 4.805 1.14 1.06 1.08 1.05 1.04 1.08 1.07 1.08 1.08 1.06 363 3.757 1.08 1.04 1.04 1.04 1.05 1.06 1.06 1.04 1.04 1.02 357 3.185 1.08 1.05 1.08 1.05 1.04 1.04 1.03 1.03 1.02 1.01 361 2.814 1.05 1.04 0.97 0.94 0.97 0.97 0.99 0.99 0.99 0.97 360 2.548 0.88 1.00 0.97 1.01 1.02 1.03 1.05 1.05 1.04 1.03 351 2.345 1.02 1.10 1.05 1.06 1.07 1.09 1.06 1.04 1.03 1.04 348 2.185 1.03 1.11 1.08 1.03 1.01 1.02 1.06 1.06 1.05 1.04 355 2.053 0.85 0.91 0.97 0.99 0.97 0.97 1.00 1.02 1.05 1.04 344 1.942 0.84 0.93 1.04 1.08 1.07 1.06 1.07 1.04 1.05 1.04 336 1.848 0.85 0.82 0.86 0.91 0.94 0.99 1.02 1.02 1.04 1.04 346 1.766 0.90 0.84 0.92 0.95 1.01 0.98 1.01 1.00 1.01 1.00 320 1.694 1.16 0.92 0.86 0.83 0.81 0.84 0.85 0.87 0.89 0.91 213 1.631 1.12 0.90 0.79 0.77 0.78 0.74 0.77 0.79 0.79 0.80 170 1.574 1.33 1.02 0.92 0.87 0.82 0.81 0.80 0.80 0.81 0.82 141 1.522 1.83 1.33 1.14 1.00 0.93 0.86 0.84 0.81 0.80 0.78 116 1.475 1.91 1.37 1.14 1.02 0.96 0.91 0.87 0.84 0.81 0.80 59 1.433 1.57 1.18 0.98 0.93 0.88 0.85 0.82 0.84 0.85 0.84 21 1.399 2.30 1.65 1.37 1.21 1.10 1.10 1.12 1.06 1.01 0.98 5282 overall 1.06 1.00 0.99 0.98 0.98 0.99 0.99 0.99 1.00 0.99 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 1.0 594 7.703 1.13 1.17 1.07 1.08 1.09 1.12 1.13 1.12 1.10 1.09 1168 4.805 1.07 1.11 1.12 1.05 1.04 1.05 1.04 1.01 1.00 1.00 1563 3.757 0.87 0.93 0.98 0.97 0.98 0.99 1.01 1.01 1.00 1.00 1879 3.185 1.11 1.08 1.07 1.03 1.03 1.05 1.03 1.04 1.05 1.04 2144 2.814 1.12 1.19 1.15 1.12 1.08 1.07 1.07 1.06 1.04 1.03 2394 2.548 1.16 1.15 1.14 1.10 1.09 1.07 1.06 1.05 1.04 1.03 2620 2.345 1.11 1.13 1.15 1.13 1.12 1.10 1.08 1.06 1.04 1.03 2811 2.185 1.03 1.10 1.09 1.07 1.08 1.08 1.09 1.07 1.07 1.06 3020 2.053 0.90 0.98 1.00 1.05 1.05 1.05 1.06 1.05 1.04 1.04 3183 1.942 0.96 0.93 0.98 1.02 1.01 1.01 1.02 1.01 1.02 1.01 3359 1.848 1.29 1.08 1.02 1.01 1.00 1.01 1.00 1.00 1.00 1.00 3540 1.766 1.44 1.09 1.01 1.00 0.99 0.99 1.00 1.00 1.00 0.99 3626 1.694 1.94 1.27 1.10 1.02 0.97 0.97 0.96 0.96 0.96 0.96 3260 1.631 2.54 1.53 1.19 1.07 0.98 0.94 0.93 0.91 0.91 0.91 2812 1.574 3.24 1.84 1.38 1.16 1.04 0.98 0.94 0.90 0.88 0.87 2408 1.522 4.11 2.22 1.61 1.29 1.12 1.00 0.93 0.86 0.82 0.80 2027 1.475 4.47 2.38 1.69 1.35 1.15 1.02 0.93 0.87 0.81 0.78 1103 1.433 3.71 2.07 1.55 1.27 1.11 1.01 0.95 0.90 0.87 0.84 44231 overall 1.79 1.30 1.14 1.07 1.03 1.00 0.99 0.97 0.96 0.95 List of 338 reflections *NOT* obeying Wilson distribution (Z> 10.0) h k l RES Z Intensity Sigma 44 3 44 1.39 51.79 -0.8791E+02 0.6129E+02 "alien" 43 7 44 1.40 50.01 -0.8489E+02 0.5965E+02 "alien" 37 3 57 1.39 47.16 -0.8005E+02 0.5185E+02 "alien" 35 25 47 1.39 46.26 -0.7853E+02 0.4779E+02 "alien" 43 21 36 1.38 44.03 -0.7473E+02 0.5011E+02 "alien" 31 26 51 1.39 41.20 -0.6993E+02 0.5260E+02 "alien" 45 2 43 1.38 36.90 -0.6264E+02 0.5808E+02 "alien" 39 16 49 1.38 36.54 -0.6202E+02 0.6049E+02 "alien" 32 19 56 1.40 36.29 -0.6160E+02 0.3638E+02 "alien" 42 20 38 1.39 36.09 -0.6125E+02 0.5493E+02 "alien" 42 22 33 1.41 34.31 -0.5823E+02 0.4829E+02 "alien" 43 14 42 1.39 34.06 -0.5782E+02 0.3704E+02 "alien" 32 3 62 1.40 33.93 -0.5759E+02 0.3949E+02 "alien" 35 20 52 1.39 33.21 -0.5638E+02 0.5488E+02 "alien" 36 22 47 1.40 33.00 -0.5602E+02 0.4359E+02 "alien" 35 21 51 1.39 31.93 -0.5420E+02 0.5330E+02 "alien" 27 20 61 1.39 31.74 -0.5387E+02 0.4724E+02 "alien" 39 21 43 1.40 30.28 -0.5139E+02 0.4331E+02 "alien" 37 12 54 1.39 29.16 -0.4949E+02 0.5472E+02 "alien" 45 11 26 1.49 28.71 0.6560E+02 0.4232E+02 "alien" 41 23 38 1.38 28.61 -0.4857E+02 0.5480E+02 "alien" 28 19 60 1.40 28.43 -0.4825E+02 0.4761E+02 "alien" 30 29 48 1.40 28.21 -0.4789E+02 0.2818E+02 "alien" 44 18 35 1.39 27.50 -0.4669E+02 0.4641E+02 "alien" 38 15 49 1.41 27.46 -0.4661E+02 0.3985E+02 "alien" 34 22 52 1.38 27.18 -0.4614E+02 0.5482E+02 "alien" 45 6 42 1.38 26.46 -0.4491E+02 0.5616E+02 "alien" 29 26 54 1.39 26.07 -0.4425E+02 0.4362E+02 "alien" 34 4 60 1.40 26.07 -0.4425E+02 0.2799E+02 "alien" 42 21 38 1.38 25.77 -0.4375E+02 0.5572E+02 "alien" 36 20 50 1.39 25.09 -0.4259E+02 0.5395E+02 "alien" 45 10 28 1.48 25.05 0.5725E+02 0.3371E+02 "alien" 37 28 38 1.40 24.81 -0.4212E+02 0.3510E+02 "alien" 43 19 27 1.47 24.44 0.5585E+02 0.4601E+02 "alien" 34 13 56 1.41 24.38 -0.4138E+02 0.3169E+02 "alien" 33 25 48 1.41 23.84 -0.4046E+02 0.2811E+02 "alien" 28 18 62 1.39 23.82 -0.4044E+02 0.4762E+02 "alien" 40 18 43 1.41 23.78 -0.4037E+02 0.3400E+02 "alien" 31 15 60 1.39 23.57 -0.4000E+02 0.4834E+02 "alien" 33 7 61 1.39 23.54 -0.3996E+02 0.4455E+02 "alien" 34 22 51 1.39 23.51 -0.3991E+02 0.3693E+02 "alien" 45 5 42 1.39 23.21 -0.3939E+02 0.5635E+02 "alien" 38 19 46 1.41 22.93 -0.3892E+02 0.4001E+02 "alien" 36 23 45 1.41 22.62 -0.3839E+02 0.3364E+02 "alien" 40 14 47 1.40 22.56 -0.3829E+02 0.5905E+02 "alien" 45 1 42 1.39 22.27 -0.3780E+02 0.6713E+02 "alien" 42 20 37 1.40 22.15 -0.3761E+02 0.3013E+02 "alien" 36 16 52 1.40 22.13 -0.3756E+02 0.5382E+02 "alien" 35 7 58 1.40 21.29 -0.3615E+02 0.4541E+02 "alien" 46 11 37 1.38 21.01 -0.3567E+02 0.4193E+02 "alien" 37 19 48 1.40 20.97 -0.3560E+02 0.5385E+02 "alien" 29 18 60 1.40 20.96 -0.3559E+02 0.5049E+02 "alien" 41 22 25 1.49 20.75 0.4743E+02 0.4359E+02 "alien" 37 21 46 1.41 20.74 -0.3521E+02 0.3525E+02 "alien" 37 18 49 1.40 20.44 -0.3469E+02 0.3962E+02 "alien" 33 16 56 1.41 20.04 -0.3402E+02 0.3470E+02 "alien" 39 26 38 1.38 19.98 -0.3392E+02 0.4888E+02 "alien" 36 8 57 1.39 19.86 -0.3371E+02 0.5145E+02 "alien" 27 26 55 1.40 19.65 -0.3336E+02 0.3125E+02 "alien" 42 18 40 1.39 19.44 -0.3300E+02 0.4594E+02 "alien" 35 5 59 1.39 19.07 -0.3237E+02 0.4495E+02 "alien" 37 27 29 1.49 18.95 0.4330E+02 0.2905E+02 "alien" 37 2 56 1.40 18.79 -0.3190E+02 0.4847E+02 "alien" 32 11 61 1.39 18.75 -0.3183E+02 0.3144E+02 "alien" 34 1 61 1.39 18.46 -0.3133E+02 0.2698E+02 "alien" 35 23 42 1.46 18.27 0.4175E+02 0.2312E+02 "alien" 33 13 59 1.39 18.15 -0.3081E+02 0.3710E+02 "alien" 38 27 26 1.48 18.15 0.4149E+02 0.5046E+02 "alien" 35 32 35 1.40 18.13 -0.3078E+02 0.4913E+02 "alien" 37 22 46 1.39 18.01 -0.3057E+02 0.3437E+02 "alien" 34 10 58 1.40 17.90 -0.3039E+02 0.2971E+02 "alien" 37 6 57 1.38 17.73 -0.3010E+02 0.5039E+02 "alien" 36 12 54 1.41 17.71 -0.3006E+02 0.3179E+02 "alien" 38 22 34 1.49 17.69 0.4044E+02 0.2076E+02 "alien" 30 20 57 1.41 17.65 -0.2997E+02 0.3868E+02 "alien" 32 28 39 1.48 17.54 0.4010E+02 0.2349E+02 "alien" 37 28 31 1.45 17.51 0.4003E+02 0.2885E+02 "alien" 43 2 45 1.41 17.45 -0.2963E+02 0.3670E+02 "alien" 45 5 33 1.47 17.32 0.3957E+02 0.2081E+02 "alien" 33 15 57 1.40 17.16 -0.2914E+02 0.3917E+02 "alien" 31 20 56 1.40 17.13 -0.2908E+02 0.3576E+02 "alien" 37 23 45 1.39 17.10 -0.2903E+02 0.4443E+02 "alien" 30 21 56 1.41 17.06 -0.2896E+02 0.3929E+02 "alien" 27 3 63 1.47 17.02 0.3890E+02 0.3778E+02 "alien" 45 8 30 1.48 16.94 0.3872E+02 0.3255E+02 "alien" 46 8 37 1.40 16.82 -0.2854E+02 0.3337E+02 "alien" 43 20 36 1.39 16.64 -0.2825E+02 0.4790E+02 "alien" 35 30 37 1.41 16.59 -0.2816E+02 0.2908E+02 "alien" 37 23 44 1.40 16.55 -0.2810E+02 0.4238E+02 "alien" 26 21 60 1.41 16.54 -0.2807E+02 0.5069E+02 "alien" 31 30 39 1.46 16.47 0.3764E+02 0.4770E+02 "alien" 39 4 48 1.46 16.43 0.3755E+02 0.5831E+02 "alien" 22 21 58 1.50 16.40 0.3748E+02 0.2514E+02 "alien" 30 7 60 1.46 16.39 0.3746E+02 0.2410E+02 "alien" 23 19 61 1.46 16.22 0.3706E+02 0.2580E+02 "alien" 32 22 53 1.40 16.16 -0.2743E+02 0.6914E+02 "alien" 40 17 44 1.41 16.13 -0.2738E+02 0.3473E+02 "alien" 24 20 57 1.50 15.93 0.3641E+02 0.2154E+02 "alien" 38 14 44 1.47 15.91 0.3635E+02 0.2451E+02 "alien" 30 17 59 1.41 15.90 -0.2699E+02 0.4665E+02 "alien" 38 8 48 1.46 15.87 0.3626E+02 0.3388E+02 "alien" 25 20 56 1.50 15.76 0.3602E+02 0.1902E+02 "alien" 40 15 45 1.41 15.73 -0.2671E+02 0.3736E+02 "alien" 43 19 35 1.41 15.73 -0.2670E+02 0.3588E+02 "alien" 33 4 62 1.39 15.73 -0.2669E+02 0.3976E+02 "alien" 34 28 36 1.47 15.69 0.3586E+02 0.2819E+02 "alien" 40 16 37 1.49 15.68 0.3585E+02 0.2112E+02 "alien" 45 14 37 1.39 15.64 -0.2655E+02 0.3529E+02 "alien" 31 21 50 1.47 15.53 0.3549E+02 0.1738E+02 "alien" 30 23 55 1.40 15.53 -0.2635E+02 0.4046E+02 "alien" 31 28 50 1.38 15.51 -0.2632E+02 0.5169E+02 "alien" 30 24 53 1.41 15.49 -0.2629E+02 0.3156E+02 "alien" 40 22 30 1.48 15.45 0.3531E+02 0.2497E+02 "alien" 28 24 56 1.40 15.34 -0.2603E+02 0.4073E+02 "alien" 32 8 62 1.39 15.29 -0.2595E+02 0.3231E+02 "alien" 44 17 37 1.39 15.19 -0.2579E+02 0.3574E+02 "alien" 45 4 31 1.49 15.15 0.3462E+02 0.2115E+02 "alien" 33 32 29 1.48 15.12 0.3456E+02 0.2501E+02 "alien" 37 12 53 1.40 15.11 -0.2565E+02 0.5288E+02 "alien" 41 16 44 1.39 15.10 -0.2563E+02 0.3836E+02 "alien" 35 29 30 1.49 15.04 0.3436E+02 0.2785E+02 "alien" 28 19 61 1.39 15.03 -0.2551E+02 0.4778E+02 "alien" 34 33 37 1.38 14.92 -0.2532E+02 0.5421E+02 "alien" 42 21 36 1.40 14.80 -0.2512E+02 0.3556E+02 "alien" 41 17 36 1.46 14.79 0.3381E+02 0.2073E+02 "alien" 31 29 48 1.39 14.72 -0.2499E+02 0.4847E+02 "alien" 26 10 63 1.46 14.66 0.3350E+02 0.4199E+02 "alien" 26 16 60 1.46 14.60 0.3336E+02 0.2535E+02 "alien" 35 8 57 1.41 14.58 -0.2474E+02 0.3022E+02 "alien" 36 30 29 1.46 14.53 0.3320E+02 0.4859E+02 "alien" 46 10 35 1.40 14.52 -0.2465E+02 0.4195E+02 "alien" 34 25 42 1.46 14.51 0.3317E+02 0.3216E+02 "alien" 45 12 28 1.47 14.51 0.3315E+02 0.4355E+02 "alien" 35 20 46 1.46 14.49 0.3312E+02 0.2268E+02 "alien" 42 17 26 1.52 14.42 0.5902E+02 0.2385E+02 "alien" 38 14 45 1.46 14.42 0.3295E+02 0.5009E+02 "alien" 30 9 58 1.48 14.41 0.3293E+02 0.1747E+02 "alien" 42 19 37 1.41 14.30 -0.2427E+02 0.2461E+02 "alien" 45 7 41 1.39 14.28 -0.2424E+02 0.2842E+02 "alien" 45 8 31 1.47 14.23 0.3253E+02 0.3223E+02 "alien" 40 18 44 1.40 14.23 -0.2415E+02 0.3517E+02 "alien" 45 4 33 1.47 14.19 0.3244E+02 0.2052E+02 "alien" 34 19 53 1.40 14.19 -0.2408E+02 0.3305E+02 "alien" 45 5 40 1.40 14.14 -0.2400E+02 0.2449E+02 "alien" 42 5 46 1.41 14.12 -0.2397E+02 0.3707E+02 "alien" 36 6 57 1.40 14.12 -0.2396E+02 0.3072E+02 "alien" 39 4 46 1.48 14.06 0.3213E+02 0.2844E+02 "alien" 40 24 38 1.39 14.05 -0.2385E+02 0.3616E+02 "alien" 45 6 39 1.41 13.98 -0.2372E+02 0.2092E+02 "alien" 41 21 31 1.46 13.95 0.3189E+02 0.2501E+02 "alien" 44 12 29 1.49 13.92 0.3181E+02 0.2774E+02 "alien" 44 6 43 1.40 13.92 -0.2362E+02 0.4100E+02 "alien" 34 31 29 1.48 13.90 0.3177E+02 0.2455E+02 "alien" 21 15 63 1.49 13.72 0.3136E+02 0.2482E+02 "alien" 34 33 36 1.39 13.72 -0.2329E+02 0.3561E+02 "alien" 37 2 50 1.48 13.66 0.3121E+02 0.2538E+02 "alien" 19 13 62 1.55 13.62 0.1051E+03 0.3235E+02 "alien" 36 24 37 1.48 13.62 0.3114E+02 0.2333E+02 "alien" 39 25 38 1.40 13.57 -0.2304E+02 0.3528E+02 "alien" 23 15 63 1.46 13.53 0.3092E+02 0.2182E+02 "alien" 23 17 60 1.50 13.48 0.3080E+02 0.3166E+02 "alien" 34 20 52 1.40 13.47 -0.2287E+02 0.3070E+02 "alien" 34 3 54 1.48 13.46 0.3076E+02 0.1623E+02 "alien" 37 7 55 1.40 13.46 -0.2284E+02 0.5026E+02 "alien" 28 27 53 1.40 13.42 -0.2278E+02 0.3147E+02 "alien" 40 25 36 1.39 13.37 -0.2269E+02 0.2975E+02 "alien" 41 20 39 1.41 13.33 -0.2263E+02 0.3507E+02 "alien" 33 5 62 1.38 13.33 -0.2262E+02 0.4003E+02 "alien" 28 4 60 1.50 13.32 0.5452E+02 0.1685E+02 "alien" 24 17 61 1.47 13.31 0.3041E+02 0.3049E+02 "alien" 44 10 41 1.40 13.19 -0.2240E+02 0.2586E+02 "alien" 28 9 61 1.47 13.19 0.3015E+02 0.2529E+02 "alien" 35 9 57 1.40 13.09 -0.2223E+02 0.4977E+02 "alien" 34 32 24 1.50 13.07 0.2986E+02 0.4510E+02 "alien" 42 12 35 1.49 13.04 0.2980E+02 0.1963E+02 "alien" 36 13 54 1.40 13.03 -0.2212E+02 0.3236E+02 "alien" 43 17 37 1.41 12.97 -0.2202E+02 0.2980E+02 "alien" 45 4 30 1.49 12.96 0.2961E+02 0.2180E+02 "alien" 35 21 49 1.41 12.92 -0.2193E+02 0.4946E+02 "alien" 27 17 57 1.48 12.88 0.2944E+02 0.2008E+02 "alien" 22 7 63 1.53 12.88 0.5270E+02 0.3147E+02 "alien" 33 11 61 1.37 12.85 -0.2181E+02 0.4642E+02 "alien" 43 18 28 1.47 12.84 0.2934E+02 0.4444E+02 "alien" 34 15 55 1.41 12.83 -0.2178E+02 0.3216E+02 "alien" 30 28 50 1.39 12.81 -0.2174E+02 0.3509E+02 "alien" 29 25 55 1.39 12.77 -0.2167E+02 0.4122E+02 "alien" 29 28 46 1.46 12.76 0.2915E+02 0.2284E+02 "alien" 43 17 31 1.46 12.74 0.2913E+02 0.2930E+02 "alien" 39 17 39 1.48 12.72 0.2906E+02 0.1840E+02 "alien" 41 14 44 1.41 12.65 -0.2148E+02 0.3621E+02 "alien" 38 16 49 1.40 12.64 -0.2146E+02 0.4015E+02 "alien" 41 16 43 1.40 12.63 -0.2143E+02 0.3807E+02 "alien" 31 15 53 1.49 12.59 0.2877E+02 0.1608E+02 "alien" 43 17 25 1.50 12.59 0.5152E+02 0.3340E+02 "alien" 40 19 42 1.41 12.57 -0.2135E+02 0.3961E+02 "alien" 37 3 56 1.40 12.57 -0.2133E+02 0.5052E+02 "alien" 43 19 37 1.39 12.54 -0.2129E+02 0.3744E+02 "alien" 35 17 54 1.39 12.53 -0.2127E+02 0.5403E+02 "alien" 27 15 58 1.49 12.50 0.2856E+02 0.1877E+02 "alien" 35 12 56 1.40 12.45 -0.2113E+02 0.5327E+02 "alien" 34 30 29 1.50 12.44 0.2844E+02 0.2380E+02 "alien" 27 4 60 1.52 12.44 0.5092E+02 0.1596E+02 "alien" 35 32 34 1.40 12.41 -0.2107E+02 0.4890E+02 "alien" 35 22 42 1.48 12.38 0.2829E+02 0.1925E+02 "alien" 42 12 43 1.41 12.38 -0.2101E+02 0.3583E+02 "alien" 27 11 60 1.49 12.36 0.2824E+02 0.2377E+02 "alien" 45 7 29 1.49 12.29 0.2808E+02 0.2404E+02 "alien" 44 1 36 1.47 12.28 0.2806E+02 0.1612E+02 "alien" 42 4 42 1.46 12.27 0.2804E+02 0.1882E+02 "alien" 31 16 52 1.50 12.27 0.2804E+02 0.1587E+02 "alien" 40 19 44 1.39 12.26 -0.2081E+02 0.4079E+02 "alien" 42 14 33 1.49 12.24 0.2798E+02 0.1994E+02 "alien" 30 19 52 1.48 12.24 0.2798E+02 0.1880E+02 "alien" 39 21 37 1.46 12.24 0.2797E+02 0.2081E+02 "alien" 41 21 28 1.49 12.24 0.2797E+02 0.2771E+02 "alien" 23 17 62 1.46 12.22 0.2793E+02 0.2535E+02 "alien" 29 21 57 1.41 12.22 -0.2074E+02 0.3766E+02 "alien" 32 24 52 1.39 12.21 -0.2073E+02 0.3662E+02 "alien" 33 28 37 1.48 12.20 0.2788E+02 0.2403E+02 "alien" 26 19 58 1.46 12.19 0.2787E+02 0.2085E+02 "alien" 45 15 35 1.40 12.17 -0.2065E+02 0.4508E+02 "alien" 37 14 44 1.50 12.14 0.2774E+02 0.1848E+02 "alien" 29 16 61 1.40 12.11 -0.2055E+02 0.2502E+02 "alien" 37 11 55 1.38 12.09 -0.2052E+02 0.5300E+02 "alien" 25 23 56 1.46 12.09 0.2762E+02 0.2293E+02 "alien" 37 21 38 1.49 12.07 0.2758E+02 0.2070E+02 "alien" 38 25 39 1.41 12.06 -0.2048E+02 0.3457E+02 "alien" 35 27 33 1.49 12.05 0.2755E+02 0.2814E+02 "alien" 33 28 39 1.46 11.99 0.2741E+02 0.4725E+02 "alien" 25 22 55 1.49 11.98 0.2739E+02 0.1915E+02 "alien" 42 6 46 1.41 11.95 -0.2029E+02 0.3735E+02 "alien" 39 8 47 1.45 11.95 0.2731E+02 0.3586E+02 "alien" 46 5 40 1.38 11.94 -0.2027E+02 0.3668E+02 "alien" 32 6 61 1.41 11.93 -0.2026E+02 0.3163E+02 "alien" 38 17 49 1.39 11.92 -0.2023E+02 0.5473E+02 "alien" 38 11 47 1.46 11.89 0.2718E+02 0.3098E+02 "alien" 32 16 57 1.41 11.87 -0.2015E+02 0.3894E+02 "alien" 33 11 59 1.40 11.82 -0.2006E+02 0.3002E+02 "alien" 42 19 39 1.39 11.81 -0.2004E+02 0.3604E+02 "alien" 44 13 22 1.53 11.78 0.4822E+02 0.3272E+02 "alien" 45 12 36 1.41 11.77 -0.1998E+02 0.3355E+02 "alien" 43 11 36 1.46 11.77 0.2690E+02 0.1977E+02 "alien" 29 11 58 1.48 11.75 0.2686E+02 0.1696E+02 "alien" 38 21 45 1.40 11.72 -0.1989E+02 0.3516E+02 "alien" 17 1 22 3.28 11.71 0.2640E+05 0.5460E+03 "alien" 45 10 37 1.41 11.70 -0.1987E+02 0.3327E+02 "alien" 29 13 63 1.40 11.66 -0.1980E+02 0.4573E+02 "alien" 36 15 46 1.49 11.62 0.2657E+02 0.1946E+02 "alien" 41 21 24 1.51 11.62 0.4756E+02 0.2835E+02 "alien" 43 1 45 1.41 11.58 -0.1965E+02 0.3524E+02 "alien" 43 17 20 1.54 11.57 0.4735E+02 0.4457E+02 "alien" 22 19 60 1.49 11.53 0.2636E+02 0.3004E+02 "alien" 36 7 52 1.46 11.51 0.2631E+02 0.2536E+02 "alien" 17 14 55 1.72 11.44 0.1987E+03 0.2057E+02 "alien" 44 5 43 1.40 11.41 -0.1938E+02 0.3443E+02 "alien" 38 3 48 1.48 11.41 0.2608E+02 0.2758E+02 "alien" 30 21 51 1.47 11.40 0.2606E+02 0.2027E+02 "alien" 46 6 30 1.46 11.32 0.2586E+02 0.3950E+02 "alien" 29 28 43 1.49 11.30 0.2584E+02 0.1983E+02 "alien" 38 17 48 1.40 11.30 -0.1918E+02 0.4191E+02 "alien" 31 8 56 1.50 11.30 0.2582E+02 0.1536E+02 "alien" 31 23 53 1.41 11.29 -0.1917E+02 0.4265E+02 "alien" 37 28 25 1.50 11.29 0.4620E+02 0.3523E+02 "alien" 25 9 63 1.48 11.28 0.2577E+02 0.3022E+02 "alien" 34 32 25 1.49 11.18 0.2555E+02 0.3329E+02 "alien" 35 6 53 1.47 11.17 0.2553E+02 0.1833E+02 "alien" 34 25 47 1.40 11.17 -0.1896E+02 0.3386E+02 "alien" 35 20 50 1.41 11.13 -0.1889E+02 0.3260E+02 "alien" 17 15 63 1.54 11.11 0.4546E+02 0.4063E+02 "alien" 31 17 52 1.49 11.08 0.2531E+02 0.1970E+02 "alien" 26 20 56 1.48 11.05 0.2526E+02 0.2143E+02 "alien" 45 8 33 1.46 11.04 0.2523E+02 0.2449E+02 "alien" 44 13 40 1.39 11.03 -0.1873E+02 0.5663E+02 "alien" 31 11 62 1.39 11.02 -0.1870E+02 0.3266E+02 "alien" 22 18 61 1.48 11.00 0.2515E+02 0.3250E+02 "alien" 41 10 47 1.40 11.00 -0.1868E+02 0.3856E+02 "alien" 43 17 39 1.39 10.99 -0.1865E+02 0.3628E+02 "alien" 31 10 58 1.46 10.96 0.2506E+02 0.1895E+02 "alien" 33 17 55 1.41 10.95 -0.1860E+02 0.3586E+02 "alien" 20 17 60 1.54 10.91 0.4464E+02 0.2436E+02 "alien" 29 23 56 1.40 10.85 -0.1841E+02 0.4199E+02 "alien" 46 7 38 1.39 10.78 -0.1829E+02 0.3323E+02 "alien" 23 20 58 1.49 10.76 0.2459E+02 0.2090E+02 "alien" 40 17 39 1.46 10.75 0.2458E+02 0.2164E+02 "alien" 34 1 34 1.80 10.75 0.2977E+03 0.1902E+02 "alien" 46 7 27 1.48 10.71 0.2449E+02 0.4110E+02 "alien" 43 4 38 1.47 10.68 0.2440E+02 0.1613E+02 "alien" 37 28 28 1.48 10.67 0.2440E+02 0.3576E+02 "alien" 39 8 44 1.49 10.66 0.2436E+02 0.1992E+02 "alien" 29 16 57 1.46 10.63 0.2430E+02 0.1797E+02 "alien" 45 12 37 1.40 10.62 -0.1803E+02 0.3353E+02 "alien" 34 9 54 1.46 10.62 0.2427E+02 0.1852E+02 "alien" 34 11 51 1.49 10.61 0.2424E+02 0.1701E+02 "alien" 39 10 44 1.48 10.58 0.2419E+02 0.2030E+02 "alien" 35 27 37 1.46 10.57 0.2415E+02 0.2882E+02 "alien" 40 21 10 1.62 10.56 0.1234E+03 0.4858E+02 "alien" 29 25 48 1.48 10.54 0.2408E+02 0.1949E+02 "alien" 31 29 41 1.46 10.50 0.2400E+02 0.2156E+02 "alien" 37 24 37 1.46 10.50 0.2399E+02 0.2846E+02 "alien" 36 23 35 1.52 10.48 0.4288E+02 0.2565E+02 "alien" 37 5 49 1.48 10.48 0.2394E+02 0.2050E+02 "alien" 37 28 27 1.48 10.46 0.2390E+02 0.3559E+02 "alien" 35 17 46 1.49 10.45 0.2389E+02 0.1937E+02 "alien" 33 31 28 1.51 10.41 0.4260E+02 0.2425E+02 "alien" 15 10 3 4.08 10.38 0.4669E+05 0.9320E+03 "alien" 45 15 37 1.38 10.35 -0.1757E+02 0.4664E+02 "alien" 42 20 28 1.47 10.32 0.2359E+02 0.3421E+02 "alien" 30 6 60 1.46 10.29 0.2351E+02 0.2326E+02 "alien" 34 24 43 1.46 10.27 0.2347E+02 0.2708E+02 "alien" 37 5 57 1.38 10.25 -0.1740E+02 0.5004E+02 "alien" 45 0 35 1.46 10.25 0.4800E+02 0.3050E+02 "alien" 39 25 30 1.46 10.22 0.2337E+02 0.2912E+02 "alien" 44 3 35 1.48 10.21 0.2334E+02 0.1770E+02 "alien" 32 4 55 1.51 10.20 0.4174E+02 0.1714E+02 "alien" 44 10 30 1.50 10.19 0.2328E+02 0.2012E+02 "alien" 20 19 63 1.46 10.17 0.2324E+02 0.2965E+02 "alien" 33 18 48 1.49 10.16 0.2321E+02 0.1724E+02 "alien" 26 23 53 1.49 10.15 0.2321E+02 0.1818E+02 "alien" 31 22 48 1.48 10.13 0.2315E+02 0.1911E+02 "alien" 44 15 29 1.47 10.11 0.2311E+02 0.3387E+02 "alien" 38 2 47 1.49 10.11 0.2310E+02 0.1912E+02 "alien" 25 12 62 1.48 10.10 0.2309E+02 0.2103E+02 "alien" 25 18 63 1.41 10.10 -0.1714E+02 0.4571E+02 "alien" 32 17 57 1.40 10.09 -0.1713E+02 0.3517E+02 "alien" 43 7 36 1.48 10.09 0.2306E+02 0.1887E+02 "alien" 31 30 38 1.47 10.09 0.2305E+02 0.3533E+02 "alien" 45 5 30 1.49 10.08 0.2304E+02 0.2177E+02 "alien" 40 7 42 1.49 10.08 0.2303E+02 0.1836E+02 "alien" 18 3 19 3.32 10.07 0.2270E+05 0.5358E+03 "alien" 36 27 16 1.60 10.06 0.7761E+02 0.2368E+02 "alien" 34 23 2 1.80 10.05 0.2785E+03 0.1634E+02 "alien" 44 15 21 1.52 10.05 0.4113E+02 0.4478E+02 "alien" 41 16 35 1.48 10.04 0.2294E+02 0.1941E+02 "alien" 36 29 31 1.46 10.03 0.2293E+02 0.2834E+02 "alien" 42 18 23 1.53 10.02 0.4101E+02 0.2747E+02 "alien" 38 26 38 1.40 10.01 -0.1699E+02 0.2928E+02 "alien" 43 16 21 1.54 10.00 0.4094E+02 0.3219E+02 "alien" 36 24 45 1.40 10.00 -0.1698E+02 0.4442E+02 "alien" List of 338 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 33 11 61 1.37 12.85 -0.2181E+02 0.4642E+02 43 21 36 1.38 44.03 -0.7473E+02 0.5011E+02 31 28 50 1.38 15.51 -0.2632E+02 0.5169E+02 37 6 57 1.38 17.73 -0.3010E+02 0.5039E+02 45 15 37 1.38 10.35 -0.1757E+02 0.4664E+02 45 2 43 1.38 36.90 -0.6264E+02 0.5808E+02 46 5 40 1.38 11.94 -0.2027E+02 0.3668E+02 34 33 37 1.38 14.92 -0.2532E+02 0.5421E+02 41 23 38 1.38 28.61 -0.4857E+02 0.5480E+02 39 16 49 1.38 36.54 -0.6202E+02 0.6049E+02 37 5 57 1.38 10.25 -0.1740E+02 0.5004E+02 34 22 52 1.38 27.18 -0.4614E+02 0.5482E+02 45 6 42 1.38 26.46 -0.4491E+02 0.5616E+02 42 21 38 1.38 25.77 -0.4375E+02 0.5572E+02 37 11 55 1.38 12.09 -0.2052E+02 0.5300E+02 46 11 37 1.38 21.01 -0.3567E+02 0.4193E+02 33 5 62 1.38 13.33 -0.2262E+02 0.4003E+02 39 26 38 1.38 19.98 -0.3392E+02 0.4888E+02 35 25 47 1.39 46.26 -0.7853E+02 0.4779E+02 45 5 42 1.39 23.21 -0.3939E+02 0.5635E+02 35 20 52 1.39 33.21 -0.5638E+02 0.5488E+02 37 3 57 1.39 47.16 -0.8005E+02 0.5185E+02 28 18 62 1.39 23.82 -0.4044E+02 0.4762E+02 44 17 37 1.39 15.19 -0.2579E+02 0.3574E+02 31 29 48 1.39 14.72 -0.2499E+02 0.4847E+02 43 14 42 1.39 34.06 -0.5782E+02 0.3704E+02 33 4 62 1.39 15.73 -0.2669E+02 0.3976E+02 35 21 51 1.39 31.93 -0.5420E+02 0.5330E+02 45 14 37 1.39 15.64 -0.2655E+02 0.3529E+02 34 1 61 1.39 18.46 -0.3133E+02 0.2698E+02 40 19 44 1.39 12.26 -0.2081E+02 0.4079E+02 43 20 36 1.39 16.64 -0.2825E+02 0.4790E+02 29 26 54 1.39 26.07 -0.4425E+02 0.4362E+02 45 7 41 1.39 14.28 -0.2424E+02 0.2842E+02 29 25 55 1.39 12.77 -0.2167E+02 0.4122E+02 35 17 54 1.39 12.53 -0.2127E+02 0.5403E+02 34 33 36 1.39 13.72 -0.2329E+02 0.3561E+02 33 13 59 1.39 18.15 -0.3081E+02 0.3710E+02 37 12 54 1.39 29.16 -0.4949E+02 0.5472E+02 43 19 37 1.39 12.54 -0.2129E+02 0.3744E+02 40 24 38 1.39 14.05 -0.2385E+02 0.3616E+02 44 13 40 1.39 11.03 -0.1873E+02 0.5663E+02 36 8 57 1.39 19.86 -0.3371E+02 0.5145E+02 28 19 61 1.39 15.03 -0.2551E+02 0.4778E+02 32 11 61 1.39 18.75 -0.3183E+02 0.3144E+02 36 20 50 1.39 25.09 -0.4259E+02 0.5395E+02 43 17 39 1.39 10.99 -0.1865E+02 0.3628E+02 32 8 62 1.39 15.29 -0.2595E+02 0.3231E+02 45 1 42 1.39 22.27 -0.3780E+02 0.6713E+02 35 5 59 1.39 19.07 -0.3237E+02 0.4495E+02 32 24 52 1.39 12.21 -0.2073E+02 0.3662E+02 44 3 44 1.39 51.79 -0.8791E+02 0.6129E+02 33 7 61 1.39 23.54 -0.3996E+02 0.4455E+02 31 11 62 1.39 11.02 -0.1870E+02 0.3266E+02 38 17 49 1.39 11.92 -0.2023E+02 0.5473E+02 46 7 38 1.39 10.78 -0.1829E+02 0.3323E+02 42 20 38 1.39 36.09 -0.6125E+02 0.5493E+02 34 22 51 1.39 23.51 -0.3991E+02 0.3693E+02 44 18 35 1.39 27.50 -0.4669E+02 0.4641E+02 30 28 50 1.39 12.81 -0.2174E+02 0.3509E+02 37 23 45 1.39 17.10 -0.2903E+02 0.4443E+02 42 19 39 1.39 11.81 -0.2004E+02 0.3604E+02 31 15 60 1.39 23.57 -0.4000E+02 0.4834E+02 31 26 51 1.39 41.20 -0.6993E+02 0.5260E+02 41 16 44 1.39 15.10 -0.2563E+02 0.3836E+02 42 18 40 1.39 19.44 -0.3300E+02 0.4594E+02 40 25 36 1.39 13.37 -0.2269E+02 0.2975E+02 27 20 61 1.39 31.74 -0.5387E+02 0.4724E+02 37 22 46 1.39 18.01 -0.3057E+02 0.3437E+02 44 6 43 1.40 13.92 -0.2362E+02 0.4100E+02 37 28 38 1.40 24.81 -0.4212E+02 0.3510E+02 45 15 35 1.40 12.17 -0.2065E+02 0.4508E+02 29 13 63 1.40 11.66 -0.1980E+02 0.4573E+02 35 32 35 1.40 18.13 -0.3078E+02 0.4913E+02 32 19 56 1.40 36.29 -0.6160E+02 0.3638E+02 38 21 45 1.40 11.72 -0.1989E+02 0.3516E+02 36 6 57 1.40 14.12 -0.2396E+02 0.3072E+02 40 18 44 1.40 14.23 -0.2415E+02 0.3517E+02 46 8 37 1.40 16.82 -0.2854E+02 0.3337E+02 39 25 38 1.40 13.57 -0.2304E+02 0.3528E+02 34 4 60 1.40 26.07 -0.4425E+02 0.2799E+02 39 21 43 1.40 30.28 -0.5139E+02 0.4331E+02 44 5 43 1.40 11.41 -0.1938E+02 0.3443E+02 44 10 41 1.40 13.19 -0.2240E+02 0.2586E+02 30 23 55 1.40 15.53 -0.2635E+02 0.4046E+02 37 3 56 1.40 12.57 -0.2133E+02 0.5052E+02 40 14 47 1.40 22.56 -0.3829E+02 0.5905E+02 35 7 58 1.40 21.29 -0.3615E+02 0.4541E+02 29 18 60 1.40 20.96 -0.3559E+02 0.5049E+02 42 21 36 1.40 14.80 -0.2512E+02 0.3556E+02 37 2 56 1.40 18.79 -0.3190E+02 0.4847E+02 45 12 37 1.40 10.62 -0.1803E+02 0.3353E+02 36 24 45 1.40 10.00 -0.1698E+02 0.4442E+02 29 23 56 1.40 10.85 -0.1841E+02 0.4199E+02 34 19 53 1.40 14.19 -0.2408E+02 0.3305E+02 35 12 56 1.40 12.45 -0.2113E+02 0.5327E+02 38 16 49 1.40 12.64 -0.2146E+02 0.4015E+02 37 7 55 1.40 13.46 -0.2284E+02 0.5026E+02 42 20 37 1.40 22.15 -0.3761E+02 0.3013E+02 33 11 59 1.40 11.82 -0.2006E+02 0.3002E+02 36 13 54 1.40 13.03 -0.2212E+02 0.3236E+02 28 27 53 1.40 13.42 -0.2278E+02 0.3147E+02 37 12 53 1.40 15.11 -0.2565E+02 0.5288E+02 30 29 48 1.40 28.21 -0.4789E+02 0.2818E+02 33 15 57 1.40 17.16 -0.2914E+02 0.3917E+02 32 17 57 1.40 10.09 -0.1713E+02 0.3517E+02 34 25 47 1.40 11.17 -0.1896E+02 0.3386E+02 41 10 47 1.40 11.00 -0.1868E+02 0.3856E+02 36 22 47 1.40 33.00 -0.5602E+02 0.4359E+02 29 16 61 1.40 12.11 -0.2055E+02 0.2502E+02 37 18 49 1.40 20.44 -0.3469E+02 0.3962E+02 31 20 56 1.40 17.13 -0.2908E+02 0.3576E+02 34 20 52 1.40 13.47 -0.2287E+02 0.3070E+02 32 22 53 1.40 16.16 -0.2743E+02 0.6914E+02 28 24 56 1.40 15.34 -0.2603E+02 0.4073E+02 34 10 58 1.40 17.90 -0.3039E+02 0.2971E+02 38 17 48 1.40 11.30 -0.1918E+02 0.4191E+02 35 9 57 1.40 13.09 -0.2223E+02 0.4977E+02 36 16 52 1.40 22.13 -0.3756E+02 0.5382E+02 45 5 40 1.40 14.14 -0.2400E+02 0.2449E+02 43 7 44 1.40 50.01 -0.8489E+02 0.5965E+02 37 23 44 1.40 16.55 -0.2810E+02 0.4238E+02 38 26 38 1.40 10.01 -0.1699E+02 0.2928E+02 41 16 43 1.40 12.63 -0.2143E+02 0.3807E+02 27 26 55 1.40 19.65 -0.3336E+02 0.3125E+02 35 32 34 1.40 12.41 -0.2107E+02 0.4890E+02 28 19 60 1.40 28.43 -0.4825E+02 0.4761E+02 37 19 48 1.40 20.97 -0.3560E+02 0.5385E+02 46 10 35 1.40 14.52 -0.2465E+02 0.4195E+02 32 3 62 1.40 33.93 -0.5759E+02 0.3949E+02 41 20 39 1.41 13.33 -0.2263E+02 0.3507E+02 43 2 45 1.41 17.45 -0.2963E+02 0.3670E+02 30 20 57 1.41 17.65 -0.2997E+02 0.3868E+02 37 21 46 1.41 20.74 -0.3521E+02 0.3525E+02 43 1 45 1.41 11.58 -0.1965E+02 0.3524E+02 40 17 44 1.41 16.13 -0.2738E+02 0.3473E+02 43 19 35 1.41 15.73 -0.2670E+02 0.3588E+02 33 16 56 1.41 20.04 -0.3402E+02 0.3470E+02 30 17 59 1.41 15.90 -0.2699E+02 0.4665E+02 38 19 46 1.41 22.93 -0.3892E+02 0.4001E+02 40 18 43 1.41 23.78 -0.4037E+02 0.3400E+02 31 23 53 1.41 11.29 -0.1917E+02 0.4265E+02 40 19 42 1.41 12.57 -0.2135E+02 0.3961E+02 30 21 56 1.41 17.06 -0.2896E+02 0.3929E+02 36 12 54 1.41 17.71 -0.3006E+02 0.3179E+02 35 8 57 1.41 14.58 -0.2474E+02 0.3022E+02 43 17 37 1.41 12.97 -0.2202E+02 0.2980E+02 38 25 39 1.41 12.06 -0.2048E+02 0.3457E+02 42 6 46 1.41 11.95 -0.2029E+02 0.3735E+02 33 25 48 1.41 23.84 -0.4046E+02 0.2811E+02 45 12 36 1.41 11.77 -0.1998E+02 0.3355E+02 35 20 50 1.41 11.13 -0.1889E+02 0.3260E+02 38 15 49 1.41 27.46 -0.4661E+02 0.3985E+02 41 14 44 1.41 12.65 -0.2148E+02 0.3621E+02 35 21 49 1.41 12.92 -0.2193E+02 0.4946E+02 29 21 57 1.41 12.22 -0.2074E+02 0.3766E+02 45 6 39 1.41 13.98 -0.2372E+02 0.2092E+02 32 16 57 1.41 11.87 -0.2015E+02 0.3894E+02 34 15 55 1.41 12.83 -0.2178E+02 0.3216E+02 42 5 46 1.41 14.12 -0.2397E+02 0.3707E+02 30 24 53 1.41 15.49 -0.2629E+02 0.3156E+02 33 17 55 1.41 10.95 -0.1860E+02 0.3586E+02 45 10 37 1.41 11.70 -0.1987E+02 0.3327E+02 35 30 37 1.41 16.59 -0.2816E+02 0.2908E+02 42 19 37 1.41 14.30 -0.2427E+02 0.2461E+02 42 12 43 1.41 12.38 -0.2101E+02 0.3583E+02 26 21 60 1.41 16.54 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1.46 16.22 0.3706E+02 0.2580E+02 25 23 56 1.46 12.09 0.2762E+02 0.2293E+02 26 10 63 1.46 14.66 0.3350E+02 0.4199E+02 34 24 43 1.46 10.27 0.2347E+02 0.2708E+02 36 7 52 1.46 11.51 0.2631E+02 0.2536E+02 29 16 57 1.46 10.63 0.2430E+02 0.1797E+02 37 24 37 1.46 10.50 0.2399E+02 0.2846E+02 38 11 47 1.46 11.89 0.2718E+02 0.3098E+02 30 6 60 1.46 10.29 0.2351E+02 0.2326E+02 31 29 41 1.46 10.50 0.2400E+02 0.2156E+02 33 28 39 1.46 11.99 0.2741E+02 0.4725E+02 46 6 30 1.46 11.32 0.2586E+02 0.3950E+02 26 16 60 1.46 14.60 0.3336E+02 0.2535E+02 26 19 58 1.46 12.19 0.2787E+02 0.2085E+02 41 21 31 1.46 13.95 0.3189E+02 0.2501E+02 43 11 36 1.46 11.77 0.2690E+02 0.1977E+02 41 17 36 1.46 14.79 0.3381E+02 0.2073E+02 38 14 45 1.46 14.42 0.3295E+02 0.5009E+02 23 17 62 1.46 12.22 0.2793E+02 0.2535E+02 34 9 54 1.46 10.62 0.2427E+02 0.1852E+02 20 19 63 1.46 10.17 0.2324E+02 0.2965E+02 39 25 30 1.46 10.22 0.2337E+02 0.2912E+02 35 23 42 1.46 18.27 0.4175E+02 0.2312E+02 38 8 48 1.46 15.87 0.3626E+02 0.3388E+02 31 30 39 1.46 16.47 0.3764E+02 0.4770E+02 23 15 63 1.46 13.53 0.3092E+02 0.2182E+02 28 9 61 1.47 13.19 0.3015E+02 0.2529E+02 24 17 61 1.47 13.31 0.3041E+02 0.3049E+02 45 5 33 1.47 17.32 0.3957E+02 0.2081E+02 44 15 29 1.47 10.11 0.2311E+02 0.3387E+02 43 19 27 1.47 24.44 0.5585E+02 0.4601E+02 45 4 33 1.47 14.19 0.3244E+02 0.2052E+02 31 21 50 1.47 15.53 0.3549E+02 0.1738E+02 27 3 63 1.47 17.02 0.3890E+02 0.3778E+02 35 6 53 1.47 11.17 0.2553E+02 0.1833E+02 43 18 28 1.47 12.84 0.2934E+02 0.4444E+02 34 28 36 1.47 15.69 0.3586E+02 0.2819E+02 45 12 28 1.47 14.51 0.3315E+02 0.4355E+02 45 8 31 1.47 14.23 0.3253E+02 0.3223E+02 44 1 36 1.47 12.28 0.2806E+02 0.1612E+02 42 20 28 1.47 10.32 0.2359E+02 0.3421E+02 43 4 38 1.47 10.68 0.2440E+02 0.1613E+02 30 21 51 1.47 11.40 0.2606E+02 0.2027E+02 38 14 44 1.47 15.91 0.3635E+02 0.2451E+02 31 30 38 1.47 10.09 0.2305E+02 0.3533E+02 37 28 28 1.48 10.67 0.2440E+02 0.3576E+02 29 25 48 1.48 10.54 0.2408E+02 0.1949E+02 35 22 42 1.48 12.38 0.2829E+02 0.1925E+02 25 12 62 1.48 10.10 0.2309E+02 0.2103E+02 37 2 50 1.48 13.66 0.3121E+02 0.2538E+02 30 9 58 1.48 14.41 0.3293E+02 0.1747E+02 25 9 63 1.48 11.28 0.2577E+02 0.3022E+02 44 3 35 1.48 10.21 0.2334E+02 0.1770E+02 39 17 39 1.48 12.72 0.2906E+02 0.1840E+02 34 31 29 1.48 13.90 0.3177E+02 0.2455E+02 45 8 30 1.48 16.94 0.3872E+02 0.3255E+02 39 10 44 1.48 10.58 0.2419E+02 0.2030E+02 32 28 39 1.48 17.54 0.4010E+02 0.2349E+02 46 7 27 1.48 10.71 0.2449E+02 0.4110E+02 38 3 48 1.48 11.41 0.2608E+02 0.2758E+02 33 32 29 1.48 15.12 0.3456E+02 0.2501E+02 39 4 46 1.48 14.06 0.3213E+02 0.2844E+02 26 20 56 1.48 11.05 0.2526E+02 0.2143E+02 33 28 37 1.48 12.20 0.2788E+02 0.2403E+02 40 22 30 1.48 15.45 0.3531E+02 0.2497E+02 36 24 37 1.48 13.62 0.3114E+02 0.2333E+02 41 16 35 1.48 10.04 0.2294E+02 0.1941E+02 22 18 61 1.48 11.00 0.2515E+02 0.3250E+02 31 22 48 1.48 10.13 0.2315E+02 0.1911E+02 27 17 57 1.48 12.88 0.2944E+02 0.2008E+02 43 7 36 1.48 10.09 0.2306E+02 0.1887E+02 37 28 27 1.48 10.46 0.2390E+02 0.3559E+02 30 19 52 1.48 12.24 0.2798E+02 0.1880E+02 34 3 54 1.48 13.46 0.3076E+02 0.1623E+02 29 11 58 1.48 11.75 0.2686E+02 0.1696E+02 45 10 28 1.48 25.05 0.5725E+02 0.3371E+02 37 5 49 1.48 10.48 0.2394E+02 0.2050E+02 38 27 26 1.48 18.15 0.4149E+02 0.5046E+02 37 27 29 1.49 18.95 0.4330E+02 0.2905E+02 36 15 46 1.49 11.62 0.2657E+02 0.1946E+02 41 21 28 1.49 12.24 0.2797E+02 0.2771E+02 27 11 60 1.49 12.36 0.2824E+02 0.2377E+02 25 22 55 1.49 11.98 0.2739E+02 0.1915E+02 45 4 31 1.49 15.15 0.3462E+02 0.2115E+02 40 16 37 1.49 15.68 0.3585E+02 0.2112E+02 26 23 53 1.49 10.15 0.2321E+02 0.1818E+02 27 15 58 1.49 12.50 0.2856E+02 0.1877E+02 35 29 30 1.49 15.04 0.3436E+02 0.2785E+02 31 17 52 1.49 11.08 0.2531E+02 0.1970E+02 22 19 60 1.49 11.53 0.2636E+02 0.3004E+02 35 17 46 1.49 10.45 0.2389E+02 0.1937E+02 34 32 25 1.49 11.18 0.2555E+02 0.3329E+02 37 21 38 1.49 12.07 0.2758E+02 0.2070E+02 42 12 35 1.49 13.04 0.2980E+02 0.1963E+02 29 28 43 1.49 11.30 0.2584E+02 0.1983E+02 44 12 29 1.49 13.92 0.3181E+02 0.2774E+02 39 8 44 1.49 10.66 0.2436E+02 0.1992E+02 21 15 63 1.49 13.72 0.3136E+02 0.2482E+02 45 5 30 1.49 10.08 0.2304E+02 0.2177E+02 31 15 53 1.49 12.59 0.2877E+02 0.1608E+02 45 7 29 1.49 12.29 0.2808E+02 0.2404E+02 33 18 48 1.49 10.16 0.2321E+02 0.1724E+02 42 14 33 1.49 12.24 0.2798E+02 0.1994E+02 34 11 51 1.49 10.61 0.2424E+02 0.1701E+02 45 11 26 1.49 28.71 0.6560E+02 0.4232E+02 38 22 34 1.49 17.69 0.4044E+02 0.2076E+02 23 20 58 1.49 10.76 0.2459E+02 0.2090E+02 45 4 30 1.49 12.96 0.2961E+02 0.2180E+02 41 22 25 1.49 20.75 0.4743E+02 0.4359E+02 35 27 33 1.49 12.05 0.2755E+02 0.2814E+02 40 7 42 1.49 10.08 0.2303E+02 0.1836E+02 38 2 47 1.49 10.11 0.2310E+02 0.1912E+02 22 21 58 1.50 16.40 0.3748E+02 0.2514E+02 23 17 60 1.50 13.48 0.3080E+02 0.3166E+02 24 20 57 1.50 15.93 0.3641E+02 0.2154E+02 44 10 30 1.50 10.19 0.2328E+02 0.2012E+02 25 20 56 1.50 15.76 0.3602E+02 0.1902E+02 31 8 56 1.50 11.30 0.2582E+02 0.1536E+02 34 32 24 1.50 13.07 0.2986E+02 0.4510E+02 37 14 44 1.50 12.14 0.2774E+02 0.1848E+02 31 16 52 1.50 12.27 0.2804E+02 0.1587E+02 34 30 29 1.50 12.44 0.2844E+02 0.2380E+02 37 28 25 1.50 11.29 0.4620E+02 0.3523E+02 28 4 60 1.50 13.32 0.5452E+02 0.1685E+02 43 17 25 1.50 12.59 0.5152E+02 0.3340E+02 32 4 55 1.51 10.20 0.4174E+02 0.1714E+02 33 31 28 1.51 10.41 0.4260E+02 0.2425E+02 41 21 24 1.51 11.62 0.4756E+02 0.2835E+02 36 23 35 1.52 10.48 0.4288E+02 0.2565E+02 27 4 60 1.52 12.44 0.5092E+02 0.1596E+02 44 15 21 1.52 10.05 0.4113E+02 0.4478E+02 42 17 26 1.52 14.42 0.5902E+02 0.2385E+02 42 18 23 1.53 10.02 0.4101E+02 0.2747E+02 22 7 63 1.53 12.88 0.5270E+02 0.3147E+02 44 13 22 1.53 11.78 0.4822E+02 0.3272E+02 43 17 20 1.54 11.57 0.4735E+02 0.4457E+02 20 17 60 1.54 10.91 0.4464E+02 0.2436E+02 17 15 63 1.54 11.11 0.4546E+02 0.4063E+02 43 16 21 1.54 10.00 0.4094E+02 0.3219E+02 19 13 62 1.55 13.62 0.1051E+03 0.3235E+02 36 27 16 1.60 10.06 0.7761E+02 0.2368E+02 40 21 10 1.62 10.56 0.1234E+03 0.4858E+02 17 14 55 1.72 11.44 0.1987E+03 0.2057E+02 34 23 2 1.80 10.05 0.2785E+03 0.1634E+02 34 1 34 1.80 10.75 0.2977E+03 0.1902E+02 17 1 22 3.28 11.71 0.2640E+05 0.5460E+03 18 3 19 3.32 10.07 0.2270E+05 0.5358E+03 15 10 3 4.08 10.38 0.4669E+05 0.9320E+03 NUMBER OF UNIQUE ALIEN REFLECTIONS WITH A Z-SCORE ABOVE LIMIT 56 (ALIENS ABOVE LIMIT (REJECT_ALIEN= 20.0) ARE MARKED INVALID) NUMBER OF REFLECTION RECORDS ON OUTPUT FILE "XDS_ASCII.HKL" 517855 NUMBER OF ACCEPTED OBSERVATIONS (INCLUDING SYSTEMATIC ABSENCES) 506258 NUMBER OF REJECTED MISFITS & ALIENS (marked by -1*SIGMA(IOBS)) 11597 cpu time used 71.4 sec elapsed wall-clock time 1010.2 sec