***** IDXREF ***** (VERSION Jun 1, 2017 BUILT=20170923) 8-Nov-2017 INPUT PARAMETER VALUES ---------------------- NAME_TEMPLATE_OF_DATA_FRAMES=/Users/jfraser/METHODS/c23_high/test_1_00???.cbf STARTING_ANGLE= 0.0000 STARTING_FRAME= 1 NX= 2463 NY= 2527 QX= 0.172000 QY= 0.172000 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.990 ORGX= 1227.83 ORGY= 1252.06 NUMBER OF DETECTOR SEGMENTS 1 SEGMENT= 1 2463 1 2527 ! x1,x2,y1,y2 (pixel units) SEGMENT_ORGX= 0.00 SEGMENT_ORGY= 0.00 SEGMENT_DISTANCE= 0.00 DIRECTION_OF_SEGMENT_X-AXIS= 1.000000 0.000000 0.000000 DIRECTION_OF_SEGMENT_Y-AXIS= 0.000000 1.000000 0.000000 X-RAY_WAVELENGTH= 1.115830 INCIDENT_BEAM_DIRECTION= 0.000000 0.000000 1.000000 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 1.0000 INDEX_MAGNITUDE= 8 INDEX_ERROR= 0.050 INDEX_QUALITY= 0.80 SEPMIN= 6.00 CLUSTER_RADIUS= 3 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINIMUM_FRACTION_OF_INDEXED_SPOTS= 0.50 TRUSTED_REGION= 0.00 1.41 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 SPACE_GROUP_NUMBER= 75 UNIT_CELL_CONSTANTS= 74.30 74.30 110.30 90.000 90.000 90.000 AUTOINDEXING IS BASED ON 20370 OUT OF 20395 SPOTS WITHIN THE ALLOWED RESOLUTION RANGES OF THE FOLLOWING DATA IMAGES: SPOT_RANGE= 1 5 SPOT_RANGE= 46 50 SPOT_RANGE= 91 95 ***** DETERMINATION OF THE RECIPROCAL LATTICE BASIS ****** NUMBER OF DIFFERENCE VECTOR CLUSTERS USED 201 MAXIMUM RADIUS OF DIFFERENCE VECTOR CLUSTERS (pixels) 3 MINIMUM DISTANCE BETWEEN DIFFRACTION SPOTS (pixel) 6.0 MINIMUM ALLOWED DISTANCE BETWEEN REC. LATTICE POINTS 0.4625E-02 OBSERVED BASIS CELL VOLUME 0.6089E+06 DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH 1 0.0053316 0.0074265-0.0098775 0.0134590 74.30 2 0.0105295-0.0083612-0.0006029 0.0134590 74.30 3 -0.0043576-0.0050446-0.0061449 0.0090662 110.30 CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES 1 0.0148154-0.0032229 0.0053504 1742. 0.01 0.99 -0.99 2 0.0350660 0.0007583 0.0011542 1722. 1.00 2.00 -1.99 3 0.0202341 0.0039705-0.0042525 1717. 0.99 1.01 -1.00 4 -0.0307816 0.0039838 0.0047158 1435. -1.00 -1.99 1.03 5 0.0105542-0.0080756-0.0004466 1392. 0.00 0.99 -0.03 6 -0.0042802-0.0045787-0.0057953 1339. 0.00 -0.02 0.94 7 -0.0456164 0.0073949-0.0006650 1260. -1.00 -2.99 2.01 8 0.0553248 0.0048069-0.0031115 1246. 2.00 3.00 -3.00 9 0.0499291-0.0024986 0.0066204 1234. 1.01 3.00 -2.99 10 -0.0159404 0.0007399 0.0102115 1182. -1.00 -0.99 0.04 11 0.0053900 0.0073172-0.0097089 1175. 0.99 0.01 -0.01 12 -0.0245462-0.0088259-0.0015910 1172. -1.00 -1.01 1.96 13 0.0701852 0.0015374 0.0023282 1129. 2.00 4.00 -3.99 14 -0.0658524 0.0033291 0.0036124 1118. -2.00 -3.99 3.02 15 -0.0510115 0.0000126 0.0090425 1098. -1.99 -3.00 2.03 16 0.0394065 0.0055291 0.0070360 1093. 1.00 2.01 -2.95 17 0.0254003-0.0114228 0.0048993 1055. 0.01 1.99 -1.01 18 -0.0191488-0.0015135-0.0113922 1033. -0.00 -1.01 1.96 19 0.0096936 0.0121605-0.0037720 1033. 0.99 0.01 -0.98 20 0.0404728 0.0080857-0.0085589 1029. 1.99 2.01 -2.00 21 0.0297125-0.0064557 0.0109548 1013. 0.01 1.99 -2.00 22 -0.0806966 0.0067157-0.0017776 943. -2.00 -4.99 4.00 23 0.0596771 0.0097282 0.0028526 926. 2.00 3.01 -3.97 24 -0.0604712 0.0107607-0.0060722 916. -1.01 -3.99 3.00 25 0.0447933 0.0129706-0.0026164 885. 1.99 2.01 -2.98 26 0.0904377 0.0055943-0.0019281 868. 3.00 5.01 -4.99 27 -0.0361878-0.0032165 0.0144970 867. -1.99 -2.00 1.03 28 -0.0860884-0.0007404 0.0079318 866. -3.00 -5.00 4.02 29 -0.0010597-0.0023262 0.0157739 860. -0.99 -0.01 -0.98 30 0.0850505-0.0017028 0.0078274 848. 2.01 5.00 -4.99 31 0.1009487-0.0025605-0.0024659 832. 3.00 5.99 -5.01 32 -0.0755566-0.0088950 0.0074413 829. -2.99 -4.01 4.00 33 0.0745351 0.0064512 0.0083317 812. 2.00 4.01 -4.97 34 0.0543022 0.0024006 0.0126817 806. 1.01 3.00 -3.97 35 0.1053083 0.0023256 0.0035507 782. 3.00 6.00 -5.99 36 0.0648218-0.0057238 0.0122468 777. 1.01 3.99 -4.00 37 -0.0712393-0.0039838 0.0134219 760. -2.99 -4.00 3.02 38 -0.0763740 0.0115903 0.0042175 735. -2.00 -4.99 3.02 39 -0.0094794 0.0106619-0.0152164 732. 0.99 -0.99 0.99 40 -0.0615086 0.0082158 0.0096612 725. -2.00 -3.99 2.03 41 -0.0256173-0.0114033 0.0140675 718. -1.99 -1.01 1.01 42 0.0340207-0.0016960 0.0169701 717. 0.01 2.00 -2.97 43 -0.0413384 0.0121953 0.0052751 702. -1.00 -2.98 1.05 44 0.0402581-0.0148048 0.0103878 692. 0.01 2.99 -2.00 45 -0.1158100 0.0059504-0.0029664 689. -3.00 -7.00 6.00 46 0.0799079 0.0138339-0.0014311 688. 3.00 4.01 -4.98 47 0.0051950-0.0154206 0.0093569 683. -0.99 0.98 -0.03 48 -0.0955964 0.0100278-0.0073271 681. -2.00 -6.00 5.00 49 -0.0299137-0.0162806 0.0081523 675. -1.99 -1.01 1.98 50 -0.1211784-0.0014426 0.0068072 672. -4.00 -7.00 6.00 51 -0.0561758 0.0157028-0.0000654 670. -1.01 -3.99 2.02 52 0.0948031 0.0105931 0.0041464 659. 3.00 5.01 -5.99 53 0.0607113 0.0121666-0.0129037 656. 2.99 3.01 -3.00 54 -0.0210798 0.0165560 0.0010825 654. -0.00 -1.99 0.02 55 -0.0965908 0.0075578 0.0085296 646. -3.00 -5.99 4.02 56 0.1255320 0.0063549-0.0008041 639. 4.00 7.01 -6.98 57 -0.1063251-0.0047516 0.0122507 627. -3.99 -6.00 5.01 58 0.0445977-0.0097535 0.0165081 623. 0.01 2.99 -3.00 59 -0.0467059 0.0047403 0.0150151 617. -2.00 -2.98 1.06 60 -0.1106687-0.0097210 0.0062471 616. -4.00 -6.01 6.00 PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) 74.30 74.30 110.30 90.00 90.00 90.00 # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES 1 0.0053316 0.0074265-0.0098775 -0.00 1.00 0.00 2 0.0105295-0.0083612-0.0006029 -1.00 0.00 -0.00 3 -0.0043576-0.0050446-0.0061449 0.00 0.00 1.00 ***** RESULTS FROM LOCAL INDEXING OF 3000 OBSERVED SPOTS ***** MAXIMUM MAGNITUDE OF INDEX DIFFERENCES ALLOWED 8 MAXIMUM ALLOWED DEVIATION FROM INTEGERAL INDICES 0.050 MIMINUM QUALITY OF INDICES FOR EACH SPOT IN A SUBTREE 0.80 QUALITY OF INDICES REQUIRED TO INCLUDE SECOND SUBTREE 0.00 NUMBER OF SUBTREES 24 SUBTREE POPULATION 1 2970 2 3 3 3 4 2 5 2 6 2 7 1 8 1 9 1 10 1 NUMBER OF ACCEPTED SPOTS FROM LARGEST SUBTREE 2970 ***** SELECTION OF THE INDEX ORIGIN OF THE REFLECTIONS ***** The origin of the reflection indices determined so far is 0,0,0 by default which is usually correct. In certain critical cases it may happen that this automatic choice is wrong which leads to misindexing of the reflections by a constant offset. You may replace the default by specifying INDEX_ORIGIN= h k l in the input file "XDS.INP" and rerun the IDXREF step. Below you find a list of possible alternatives together with a measure of their likelihood. QUALITY small values mean a high likelihood for this offset DELTA is the angle between given and refined beam direction XD,YD computed direct beam position (pixels) on detector given beam position (pixel): 1227.83 1252.06 X,Y,Z computed coordinates of the direct beam wave vector DH,DK,DL mean absolute difference between observed and fitted indices INDEX_ QUALITY DELTA XD YD X Y Z DH DK DL ORIGIN 0 0 0 1.1 0.1 1229.8 1252.3 0.0015 0.0001 0.8962 0.03 0.03 0.06 -1 0 -1 23.9 0.9 1210.4 1258.9 -0.0134 0.0053 0.8961 0.10 0.16 0.27 SELECTED: INDEX_ORIGIN= 0 0 0 ***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2970 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.50 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.69 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 74.265 74.260 110.304 89.864 89.872 90.107 REC. CELL PARAMETERS 0.013465 0.013466 0.009066 90.136 90.128 89.893 COORDINATES OF UNIT CELL A-AXIS -58.158 46.063 3.325 COORDINATES OF UNIT CELL B-AXIS 29.608 41.081 -54.317 COORDINATES OF UNIT CELL C-AXIS -52.863 -60.915 -75.245 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999991 -0.002552 0.003378 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002197 -0.003024 0.896186 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.82 1252.38 DETECTOR ORIGIN (PIXELS) AT 1232.67 1256.31 CRYSTAL TO DETECTOR DISTANCE (mm) 200.13 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** 16630 OUT OF 20370 SPOTS INDEXED. 151 REJECTED REFLECTIONS (REASON: OVERLAP) 3589 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.375 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.83 PIXELS ***** REFINED SOLUTION IN SPACE GROUP P1 (#1) BASED ON THE REDUCED CELL ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 16630 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.82 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.38 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 74.283 74.255 110.261 89.826 89.824 90.102 REC. CELL PARAMETERS 0.013462 0.013467 0.009069 90.175 90.176 89.898 COORDINATES OF UNIT CELL A-AXIS -58.165 46.087 3.293 COORDINATES OF UNIT CELL B-AXIS 29.520 40.935 -54.467 COORDINATES OF UNIT CELL C-AXIS -53.004 -60.990 -75.021 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999992 -0.003303 0.002386 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002019 -0.000657 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.85 1252.29 DETECTOR ORIGIN (PIXELS) AT 1232.47 1253.15 CRYSTAL TO DETECTOR DISTANCE (mm) 200.04 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 *********** 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 MAXIMUM_ALLOWED_CELL_AXIS_RELATIVE_ERROR= 0.03 MAXIMUM_ALLOWED_CELL_ANGLE_ERROR= 3.0 (Degrees) LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) CHARACTER LATTICE OF FIT a b c alpha beta gamma * 44 aP 0.0 74.3 74.3 110.3 90.2 90.2 90.1 * 14 mC 0.4 104.9 105.1 110.3 90.0 90.2 90.0 * 31 aP 0.9 74.3 74.3 110.3 89.8 89.8 90.1 * 10 mC 1.3 104.9 105.1 110.3 90.0 90.2 90.0 * 35 mP 3.1 74.3 74.3 110.3 90.2 90.2 90.1 * 33 mP 3.2 74.3 74.3 110.3 90.2 90.2 90.1 * 34 mP 4.5 74.3 110.3 74.3 90.2 90.1 90.2 * 13 oC 4.9 104.9 105.1 110.3 90.0 90.2 90.0 * 32 oP 5.4 74.3 74.3 110.3 90.2 90.2 90.1 * 11 tP 5.8 74.3 74.3 110.3 90.2 90.2 90.1 37 mC 248.6 232.5 74.3 74.3 90.1 90.2 71.5 41 mC 248.8 232.5 74.3 74.3 90.1 90.2 71.5 36 oC 250.9 74.3 232.5 74.3 89.8 90.1 108.5 40 oC 251.1 74.3 232.5 74.3 89.8 90.1 108.5 28 mC 251.3 74.3 232.5 74.3 89.8 89.9 71.5 39 mC 251.4 166.0 74.3 110.3 90.2 90.2 63.5 30 mC 251.5 74.3 232.5 74.3 89.8 89.9 71.5 29 mC 252.9 74.3 166.2 110.3 89.9 90.2 63.4 38 oC 253.6 74.3 166.0 110.3 89.8 90.2 116.5 12 hP 254.0 74.3 74.3 110.3 90.2 90.2 90.1 42 oI 496.5 74.3 74.3 243.8 107.5 107.5 90.1 15 tI 496.7 74.3 74.3 243.8 72.5 72.5 90.1 27 mC 499.5 166.2 74.3 132.8 90.2 120.0 63.4 25 mC 603.4 132.8 133.1 74.3 90.1 90.2 67.9 4 hR 603.8 105.1 133.1 151.9 109.1 90.0 113.2 23 oC 605.2 132.8 133.1 74.3 90.1 90.2 67.9 20 mC 605.7 132.8 133.1 74.3 89.9 90.2 112.1 3 cP 606.1 74.3 74.3 110.3 90.2 90.2 90.1 2 hR 606.5 105.1 132.7 152.5 109.3 90.0 113.3 21 tP 607.5 74.3 110.3 74.3 90.2 90.1 90.2 26 oF 622.2 74.3 166.2 232.5 81.7 108.5 116.6 9 hR 747.6 74.3 105.1 346.6 90.0 102.2 135.0 5 cI 768.2 132.7 104.9 132.8 66.9 46.6 67.0 22 hP 853.1 74.3 110.3 74.3 90.2 90.1 90.2 1 cF 854.2 152.3 151.9 152.3 121.5 87.3 121.6 6 tI 999.0 132.8 132.7 104.9 67.0 66.9 46.6 7 tI 999.0 132.7 104.9 132.8 66.9 46.6 67.0 8 oI 999.0 104.9 132.7 132.8 46.6 66.9 67.0 16 oF 999.0 104.9 105.1 243.8 90.0 115.2 90.0 17 mC 999.0 105.1 104.9 132.7 67.0 113.3 90.0 18 tI 999.0 132.8 152.3 74.3 60.9 89.8 109.1 19 oI 999.0 74.3 132.8 152.3 70.9 60.9 90.2 24 hR 999.0 198.9 133.1 74.3 90.1 68.3 87.7 43 mI 999.0 104.9 243.8 74.3 107.5 135.0 64.8 For protein crystals the possible space group numbers corresponding to each Bravais-type are given below for your convenience. Note, that reflection integration is based only on orientation and metric of the lattice. It does not require knowledge of the correct space group! Thus, if no such information is provided by the user in XDS.INP, reflections are integrated assuming a triclinic reduced cell lattice; the space group is assigned automatically or by the user in the last step (CORRECT) when integrated intensities are available. ****** 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] ***** REFINED SOLUTION BASED ON GIVEN CELL CONSTANTS AND SPACE GROUP ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 16630 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.27 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.38 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.271 74.271 110.295 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013464 0.013464 0.009067 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.048 -46.209 -3.371 COORDINATES OF UNIT CELL B-AXIS -29.539 -41.074 54.374 COORDINATES OF UNIT CELL C-AXIS -53.007 -61.119 -74.965 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999989 -0.003871 0.002513 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001974 -0.000843 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.82 1252.22 DETECTOR ORIGIN (PIXELS) AT 1232.38 1253.31 CRYSTAL TO DETECTOR DISTANCE (mm) 199.91 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 75 ***** 16640 OUT OF 20370 SPOTS INDEXED. 88 REJECTED REFLECTIONS (REASON: OVERLAP) 3642 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.376 DEGREES EXPECTED ERROR IN DETECTOR POSITION 1.21 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 16640 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.20 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.38 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 74.271 74.271 110.324 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013464 0.013464 0.009064 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 58.045 -46.212 -3.368 COORDINATES OF UNIT CELL B-AXIS -29.543 -41.071 54.373 COORDINATES OF UNIT CELL C-AXIS -53.021 -61.134 -74.986 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999989 -0.003865 0.002616 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002014 -0.000825 0.896191 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.81 1252.22 DETECTOR ORIGIN (PIXELS) AT 1232.42 1253.29 CRYSTAL TO DETECTOR DISTANCE (mm) 199.94 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 !!! WARNING !!! SOLUTION MAY NOT BE UNIQUE. OTHER POSSIBLE SOLUTIONS CAN BE TRIED IN THE "CORRECT" STEP BY SPECIFYING ALTERNATIVE SETS OF UNIT CELL BASIS VECTORS: UNIT_CELL_A-AXIS= -58.045 46.212 3.368 UNIT_CELL_B-AXIS= -29.543 -41.071 54.373 UNIT_CELL_C-AXIS= 53.021 61.134 74.986 UNIT_CELL_A-AXIS= 29.543 41.071 -54.373 UNIT_CELL_B-AXIS= -58.045 46.212 3.368 UNIT_CELL_C-AXIS= 53.021 61.134 74.986 UNIT_CELL_A-AXIS= 58.045 -46.212 -3.368 UNIT_CELL_B-AXIS= 29.543 41.071 -54.373 UNIT_CELL_C-AXIS= 53.021 61.134 74.986 UNIT_CELL_A-AXIS= -29.543 -41.071 54.373 UNIT_CELL_B-AXIS= 58.045 -46.212 -3.368 UNIT_CELL_C-AXIS= 53.021 61.134 74.986 Maximum oscillation range to prevent angular overlap at high resolution limit assuming zero (!) mosaicity. Maximum oscillation range High resolution limit (degrees) (Angstrom) 2.37 4.00 1.78 3.00 1.19 2.00 0.59 1.00 cpu time used 7.8 sec elapsed wall-clock time 8.6 sec