2QVO.xds

XDS data reduction

This is a pared-down XDS.INP (obtained by egrep -v '^ *!' XDS.INP) based upon XDS-MARCDD.INP from the XDS distribution site - it has only those lines that are not commented out. To arrive here, one takes the steps outlined in Tutorial(First_Steps):

DETECTOR=CCDCHESS        MINIMUM_VALID_PIXEL_VALUE=1     OVERLOAD=65000
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 0.99 !Relative radii limiting trusted detector region
MAXIMUM_NUMBER_OF_PROCESSORS=8!<25;ignored by single cpu version of xds
JOB=  XYCORR INIT COLSPOT IDXREF DEFPIX  INTEGRATE CORRECT
ORGX=2000 ORGY=2048  !Detector origin (pixels)! numbers are rough estimates w/ adxv
DETECTOR_DISTANCE= 125.0   !(mm)
ROTATION_AXIS= 1.0 0.0 0.0
OSCILLATION_RANGE=1.0            !degrees (>0)
X-RAY_WAVELENGTH=1.9         !Angstroem
INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0
FRACTION_OF_POLARIZATION=0.95 !default=0.5 for unpolarized beam
POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0
SPACE_GROUP_NUMBER=0   !0 for unknown crystals; cell constants are ignored.
UNIT_CELL_CONSTANTS= 53 53 41   90 90 90
FRIEDEL'S_LAW=FALSE !Default is TRUE.
NAME_TEMPLATE_OF_DATA_FRAMES=../../g/040707-8_2_2_1.????  ! TIFF
DATA_RANGE=1 360       !Numbers of first and last data image collected
BACKGROUND_RANGE=1 5  !Numbers of first and last data image for background
SPOT_RANGE=1 180       !First and last data image number for finding spots
REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL DISTANCE
REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL !AXIS
REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000 30000 !Used by DEFPIX for excluding shaded parts of the detector.
INCLUDE_RESOLUTION_RANGE=50.0 2.5 !Angstroem; used by DEFPIX,INTEGRATE,CORRECT
MINIMUM_ZETA=0.1 !Defines width of 'blind region' (XPLAN,INTEGRATE,CORRECT)
WFAC1=1.5  !This controls the number of rejected MISFITS in CORRECT; a larger value leads to fewer rejections.
STRONG_PIXEL=6.0                              !used by: COLSPOT

The resulting output files are XYCORR.LP, INIT.LP, COLSPOT.LP, IDXREF.LP, DEFPIX.LP, INTEGRATE.LP and CORRECT.LP. Data files are XPARM.XDS (from IDXREF), GXPARM.XDS (from CORRECT), and the *.cbf files all of which can be downloaded from here.