Dear All, I got a data set from Diamond recently with space group of P622 and cell parameters: 87 87 629; 90 90 120. I can process the data using mosflm at home, However, XDS could not do with error saying " !!! ERROR !!! CANNOT INTERPRETE LATTICE BY THE GIVEN UNIT CELL". Can anyone advice me how to change the XDS.INP parameters so that I can process the data using xds? Below is the XDS.INP
!JOB=IDXREF DEFPIX XPLAN INTEGRATE CORRECT JOB=DEFPIX INTEGRATE CORRECT ! The definition of OVERLOAD= should be read from the image ! header really... DETECTOR=PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=1048500 CORRECTIONS=ALL DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 TRUSTED_REGION=0.0 1.41 SENSOR_THICKNESS=0.32000 ! Do we need these? In the first pass, assume so... UNTRUSTED_RECTANGLE= 487 495 0 2528 UNTRUSTED_RECTANGLE= 981 989 0 2528 UNTRUSTED_RECTANGLE=1475 1483 0 2528 UNTRUSTED_RECTANGLE=1969 1977 0 2528 UNTRUSTED_RECTANGLE= 0 2464 195 213 UNTRUSTED_RECTANGLE= 0 2464 407 425 UNTRUSTED_RECTANGLE= 0 2464 619 637 UNTRUSTED_RECTANGLE= 0 2464 831 849 UNTRUSTED_RECTANGLE= 0 2464 1043 1061 UNTRUSTED_RECTANGLE= 0 2464 1255 1273 UNTRUSTED_RECTANGLE= 0 2464 1467 1485 UNTRUSTED_RECTANGLE= 0 2464 1679 1697 UNTRUSTED_RECTANGLE= 0 2464 1891 1909 UNTRUSTED_RECTANGLE= 0 2464 2103 2121 UNTRUSTED_RECTANGLE= 0 2464 2315 2333 MAXIMUM_NUMBER_OF_PROCESSORS=16 NY=2527 NX=2463 QX=0.17200 QY=0.17200 ORGX=1215.3 ORGY=1291.5 ROTATION_AXIS= 1.0 0.0 0.0 DETECTOR_DISTANCE=658.54 X-RAY_WAVELENGTH=0.979500 OSCILLATION_RANGE=0.200 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.99 POLARIZATION_PLANE_NORMAL=0.0 1.0 0.0 FRIEDEL'S_LAW=FALSE NAME_TEMPLATE_OF_DATA_FRAMES=/users/.../susan1_240/ProplexG1_1_????.cbf STARTING_ANGLE=-110.000 STARTING_FRAME=1 INCLUDE_RESOLUTION_RANGE=30.00 3.1 UNIT_CELL_CONSTANTS=87.31 87.31 629.62 90.00 90.00 120.00 SPACE_GROUP_NUMBER=178 MAX_FAC_Rmeas=3.0 DATA_RANGE=1 240 ************************************** Thanks for help.
