***** IDXREF ***** (VERSION Jun 1, 2017 BUILT=20170923) 8-Nov-2017 INPUT PARAMETER VALUES ---------------------- NAME_TEMPLATE_OF_DATA_FRAMES=/Users/jfraser/METHODS/yhsp90-02/collect_2_0????.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= 275.010 ORGX= 1226.67 ORGY= 1252.05 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= 0.1000 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= 74.00 74.00 110.00 90.000 90.000 90.000 AUTOINDEXING IS BASED ON 2668 OUT OF 2687 SPOTS WITHIN THE ALLOWED RESOLUTION RANGES OF THE FOLLOWING DATA IMAGES: SPOT_RANGE= 1 5 SPOT_RANGE= 451 455 SPOT_RANGE= 901 905 ***** DETERMINATION OF THE RECIPROCAL LATTICE BASIS ****** NUMBER OF DIFFERENCE VECTOR CLUSTERS USED 209 MAXIMUM RADIUS OF DIFFERENCE VECTOR CLUSTERS (pixels) 3 MINIMUM DISTANCE BETWEEN DIFFRACTION SPOTS (pixel) 6.0 MINIMUM ALLOWED DISTANCE BETWEEN REC. LATTICE POINTS 0.3363E-02 OBSERVED BASIS CELL VOLUME 0.6024E+06 DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH 1 -0.0023921 0.0129164 0.0031717 0.0135135 74.00 2 0.0016316-0.0029132 0.0130945 0.0135135 74.00 3 0.0088798 0.0018169-0.0007022 0.0090909 110.00 CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES 1 0.0088029 0.0016484-0.0006283 1060. -0.01 0.01 0.99 2 0.0178026 0.0034765-0.0014297 603. -0.01 0.00 2.00 3 0.0267259 0.0053808-0.0021695 452. -0.01 -0.00 3.01 4 0.0355927 0.0072712-0.0028123 366. -0.00 0.00 4.01 5 0.0444943 0.0091240-0.0034597 308. 0.00 0.00 5.01 6 -0.0289681 0.0072071 0.0051199 274. 0.98 -0.01 -3.00 7 -0.0378687 0.0056013 0.0060728 274. 1.00 0.01 -4.00 8 0.0533628 0.0110392-0.0041295 256. 0.01 0.00 6.01 9 -0.0467427 0.0037183 0.0066537 256. 0.99 0.00 -5.00 10 -0.0557358 0.0017976 0.0073267 234. 0.98 -0.00 -6.01 11 0.0307290-0.0103552 0.0074913 230. -1.00 0.98 3.01 12 0.0371683 0.0044155 0.0103623 228. 0.01 1.00 4.00 13 -0.0022567 0.0128533 0.0030409 223. 0.99 -0.01 0.01 14 0.0064217 0.0147700 0.0027006 223. 1.01 0.02 0.99 15 -0.0395136 0.0084218-0.0071398 223. 0.99 -1.00 -4.00 16 -0.0016332 0.0031763-0.0130313 215. 0.02 -1.00 0.01 17 0.0460043 0.0061836 0.0096125 211. 0.00 1.00 5.00 18 0.0622196 0.0128230-0.0049933 203. 0.01 -0.01 7.01 19 -0.0160532-0.0065667 0.0144462 200. -0.00 1.00 -1.99 20 -0.0646019 0.0000819 0.0080292 198. 0.99 -0.00 -7.01 21 -0.0574243 0.0047053-0.0056826 193. 0.99 -1.00 -6.02 22 -0.0201089 0.0092345 0.0045841 191. 1.00 0.00 -2.00 23 0.0549689 0.0079920 0.0087249 189. -0.00 0.99 6.01 24 -0.0484528 0.0066866-0.0063208 189. 1.00 -0.99 -5.01 25 0.0283794 0.0024836 0.0108297 187. -0.01 0.99 3.01 26 -0.0219125 0.0121801-0.0082597 185. 1.01 -0.98 -2.02 27 -0.0110992 0.0110759 0.0038366 181. 1.00 -0.00 -0.98 28 0.0711328 0.0146855-0.0056456 177. 0.01 -0.00 8.01 29 0.0663461-0.0029980 0.0050061 171. -0.99 1.00 7.02 30 0.0153399 0.0165935 0.0018964 164. 1.01 0.01 2.00 31 -0.0734623-0.0016486 0.0089676 164. 1.00 0.01 -8.01 32 -0.0249021-0.0084109 0.0151426 163. -0.01 1.00 -2.99 33 0.0041102 0.0276672 0.0055877 163. 2.00 -0.00 1.00 34 -0.0047217 0.0258721 0.0064827 159. 2.00 0.01 0.01 35 0.0106421-0.0014701 0.0122219 156. -0.03 0.99 1.01 36 -0.0038743 0.0157608-0.0099194 154. 0.99 -1.00 0.01 37 0.0638125 0.0099482 0.0081475 151. 0.01 1.00 7.01 38 -0.0421537-0.0220695 0.0006402 150. -1.00 0.02 -5.02 39 -0.0128873 0.0141385-0.0087801 148. 1.02 -0.97 -1.00 40 0.0752711-0.0012210 0.0043733 146. -1.00 1.01 8.02 41 -0.0667543 0.0129117 0.0112563 144. 1.98 0.00 -6.98 42 -0.0579268 0.0147246 0.0106730 144. 1.99 0.01 -5.99 43 0.0195334 0.0007271 0.0115658 143. -0.00 0.99 2.02 44 0.0589644-0.0076505 0.0188783 142. -0.99 2.00 6.01 45 -0.0845121 0.0092956 0.0127960 141. 1.99 0.01 -8.98 46 0.0800380 0.0164773-0.0063623 140. 0.01 -0.00 9.02 47 0.0332282 0.0202455 0.0001609 140. 1.00 -0.01 4.01 48 0.0050241 0.0175853-0.0105034 139. 1.00 -0.99 1.02 49 -0.0934692 0.0074289 0.0135183 139. 1.98 0.02 -9.99 50 -0.0596664 0.0176735-0.0025261 138. 1.99 -1.00 -6.00 51 -0.0510543-0.0239076 0.0011305 138. -1.00 0.01 -6.02 52 -0.0823179-0.0034458 0.0098879 137. 1.01 0.03 -9.00 53 -0.0135912 0.0240564 0.0071391 137. 2.00 0.01 -0.99 54 -0.0755796 0.0110900 0.0121905 137. 1.99 0.02 -7.98 55 -0.0242857-0.0184401-0.0009543 136. -1.00 0.01 -3.01 56 -0.0678286 0.0057835-0.0182391 135. 0.98 -2.01 -7.01 57 0.0767772-0.0039564 0.0174742 134. -0.98 2.00 8.01 58 0.0130515 0.0294558 0.0047031 134. 1.99 -0.02 2.01 59 -0.0500077 0.0094901-0.0195188 134. 0.99 -2.00 -5.00 60 -0.0420058 0.0212984-0.0039888 131. 1.99 -1.00 -4.01 PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) 74.00 74.00 110.00 90.00 90.00 90.00 # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES 1 -0.0023921 0.0129164 0.0031717 1.00 0.00 0.00 2 0.0016316-0.0029132 0.0130945 0.00 1.00 -0.00 3 0.0088798 0.0018169-0.0007022 -0.00 0.00 1.00 ***** RESULTS FROM LOCAL INDEXING OF 2668 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 0.36 NUMBER OF SUBTREES 25 SUBTREE POPULATION 1 2571 2 60 3 8 4 3 5 2 6 2 7 2 8 2 9 2 10 1 NUMBER OF ACCEPTED SPOTS FROM LARGEST SUBTREE 2571 ***** 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): 1226.67 1252.05 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 1228.9 1252.2 0.0013 0.0001 0.8962 0.05 0.05 0.06 0 0 1 4.7 0.5 1213.1 1249.5 -0.0076 -0.0014 0.8962 0.08 0.06 0.06 0 0 -1 7.0 0.7 1244.8 1254.9 0.0101 0.0016 0.8961 0.08 0.06 0.06 SELECTED: INDEX_ORIGIN= 0 0 0 ***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2564 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.81 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 1.27 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 73.977 73.948 109.941 90.048 90.108 90.284 REC. CELL PARAMETERS 0.013518 0.013523 0.009096 89.952 89.892 89.716 COORDINATES OF UNIT CELL A-AXIS -13.246 70.726 17.173 COORDINATES OF UNIT CELL B-AXIS 8.868 -16.114 71.624 COORDINATES OF UNIT CELL C-AXIS 107.395 21.950 -8.454 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999990 -0.003519 0.002654 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002995 -0.001016 0.896188 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.42 1252.47 DETECTOR ORIGIN (PIXELS) AT 1234.77 1254.28 CRYSTAL TO DETECTOR DISTANCE (mm) 275.22 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 ***** 2459 OUT OF 2668 SPOTS INDEXED. 24 REJECTED REFLECTIONS (REASON: OVERLAP) 185 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.471 DEGREES EXPECTED ERROR IN DETECTOR POSITION 1.12 PIXELS ***** REFINED SOLUTION IN SPACE GROUP P1 (#1) BASED ON THE REDUCED CELL ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2459 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.10 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.47 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 73.963 73.941 109.976 90.041 90.112 90.297 REC. CELL PARAMETERS 0.013521 0.013524 0.009093 89.958 89.888 89.703 COORDINATES OF UNIT CELL A-AXIS -13.244 70.704 17.205 COORDINATES OF UNIT CELL B-AXIS 8.897 -16.159 71.604 COORDINATES OF UNIT CELL C-AXIS 107.428 21.960 -8.474 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999990 -0.003672 0.002414 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002879 -0.000556 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.40 1252.36 DETECTOR ORIGIN (PIXELS) AT 1234.54 1253.35 CRYSTAL TO DETECTOR DISTANCE (mm) 275.21 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 73.9 74.0 110.0 90.1 90.0 90.3 * 31 aP 0.5 73.9 74.0 110.0 89.9 90.0 89.7 * 14 mC 1.2 104.3 104.9 110.0 90.1 90.1 90.0 * 34 mP 2.0 73.9 110.0 74.0 90.1 90.3 90.0 * 13 oC 2.3 104.3 104.9 110.0 90.1 90.1 90.0 * 10 mC 2.8 104.9 104.3 110.0 89.9 90.1 90.0 * 35 mP 3.1 74.0 73.9 110.0 90.0 90.1 90.3 * 33 mP 3.4 74.0 73.9 110.0 90.0 90.1 90.3 * 32 oP 4.6 73.9 74.0 110.0 90.1 90.0 90.3 * 11 tP 4.9 73.9 74.0 110.0 90.1 90.0 90.3 39 mC 247.9 165.0 73.9 110.0 90.0 90.1 63.7 38 oC 249.4 73.9 165.0 110.0 89.9 90.0 116.3 29 mC 249.6 74.0 165.0 110.0 90.1 90.1 63.7 12 hP 249.7 73.9 74.0 110.0 90.1 90.0 90.3 30 mC 251.1 74.0 231.9 73.9 90.1 90.3 71.5 28 mC 251.2 73.9 232.1 74.0 90.0 90.3 71.4 41 mC 251.3 231.9 74.0 73.9 90.3 90.1 71.5 37 mC 251.6 231.9 74.0 73.9 90.3 90.1 71.5 40 oC 251.8 74.0 231.9 73.9 89.9 90.3 108.5 36 oC 252.1 74.0 231.9 73.9 89.9 90.3 108.5 27 mC 498.5 165.0 73.9 132.4 89.8 119.8 63.7 42 oI 500.8 73.9 74.0 243.3 107.5 107.6 90.3 15 tI 500.9 73.9 74.0 243.3 72.5 72.4 90.3 25 mC 607.5 132.5 132.6 74.0 89.9 90.3 67.8 20 mC 608.1 132.5 132.6 74.0 90.1 90.3 112.2 4 hR 608.7 104.9 132.7 151.4 109.3 90.0 113.3 23 oC 608.9 132.4 132.7 73.9 89.9 90.2 67.8 3 cP 609.3 74.0 73.9 110.0 90.0 90.1 90.3 2 hR 610.3 104.3 132.4 152.0 109.1 90.1 113.1 21 tP 610.4 74.0 110.0 73.9 90.0 90.3 90.1 26 oF 622.0 73.9 165.0 232.1 81.8 108.6 116.3 9 hR 747.3 73.9 104.3 346.1 89.9 102.4 134.8 5 cI 774.3 132.5 104.3 132.4 66.9 46.6 66.9 22 hP 857.6 74.0 110.0 73.9 90.0 90.3 90.1 1 cF 860.3 151.4 151.9 151.7 121.7 87.0 121.6 6 tI 999.0 132.5 132.4 104.3 66.9 66.9 46.6 7 tI 999.0 132.4 104.3 132.5 66.9 46.6 66.9 8 oI 999.0 104.3 132.4 132.5 46.6 66.9 66.9 16 oF 999.0 104.3 104.9 243.3 90.0 115.3 90.0 17 mC 999.0 104.9 104.3 132.4 66.9 113.3 90.0 18 tI 999.0 132.4 151.7 73.9 61.0 90.2 109.4 19 oI 999.0 73.9 132.4 151.7 70.6 61.0 89.8 24 hR 999.0 198.2 132.6 74.0 89.9 68.4 87.5 43 mI 999.0 104.3 243.3 74.0 107.5 134.9 64.7 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 2459 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.46 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.973 73.973 109.944 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013518 0.013518 0.009096 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 8.846 -15.989 71.681 COORDINATES OF UNIT CELL B-AXIS -13.121 70.693 17.388 COORDINATES OF UNIT CELL C-AXIS -107.398 -21.988 8.349 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999985 -0.004194 0.003440 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003046 -0.000851 0.896188 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.30 1252.41 DETECTOR ORIGIN (PIXELS) AT 1234.73 1253.93 CRYSTAL TO DETECTOR DISTANCE (mm) 275.02 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 ***** 2418 OUT OF 2668 SPOTS INDEXED. 29 REJECTED REFLECTIONS (REASON: OVERLAP) 221 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.454 DEGREES EXPECTED ERROR IN DETECTOR POSITION 1.34 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2418 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.34 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.45 SPACE GROUP NUMBER 75 UNIT CELL PARAMETERS 73.980 73.980 109.937 90.000 90.000 90.000 REC. CELL PARAMETERS 0.013517 0.013517 0.009096 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 8.867 -15.998 71.683 COORDINATES OF UNIT CELL B-AXIS -13.121 70.697 17.401 COORDINATES OF UNIT CELL C-AXIS -107.389 -21.992 8.376 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999986 -0.004238 0.003207 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002908 -0.000912 0.896189 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1229.30 1252.40 DETECTOR ORIGIN (PIXELS) AT 1234.49 1254.03 CRYSTAL TO DETECTOR DISTANCE (mm) 275.02 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= -8.867 15.998 -71.683 UNIT_CELL_B-AXIS= -13.121 70.697 17.401 UNIT_CELL_C-AXIS= 107.389 21.992 -8.376 UNIT_CELL_A-AXIS= 13.121 -70.697 -17.401 UNIT_CELL_B-AXIS= -8.867 15.998 -71.683 UNIT_CELL_C-AXIS= 107.389 21.992 -8.376 UNIT_CELL_A-AXIS= 8.867 -15.998 71.683 UNIT_CELL_B-AXIS= 13.121 -70.697 -17.401 UNIT_CELL_C-AXIS= 107.389 21.992 -8.376 UNIT_CELL_A-AXIS= -13.121 70.697 17.401 UNIT_CELL_B-AXIS= 8.867 -15.998 71.683 UNIT_CELL_C-AXIS= 107.389 21.992 -8.376 Maximum oscillation range to prevent angular overlap at high resolution limit assuming zero (!) mosaicity. Maximum oscillation range High resolution limit (degrees) (Angstrom) 3.12 4.00 2.34 3.00 1.56 2.00 0.78 1.00 cpu time used 2.6 sec elapsed wall-clock time 1.9 sec