Dear Peter, if this is indeed your entire XDS.INP, you asked XDS to refine all parameters except the axis during the integration step. This may have led to a drifting away from the input parameters. Try e.g.
REFINE(INTEGRATE)=CELL ORIENTATION BEAM to fix the detector distance during integration. How did XDS index the data, did it come up with the same unit cell parameters? Best, Tim On Monday 06 February 2017 10:31:43 AM peter66 wright wrote: > 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. -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/102 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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