XDS.INP example File
!*****************************************************************************
! File XDS.INP containing named arguments for running XDS (arbitrary order)
! For further explanations of the meaning of these parameters see 'xds.man'.
! Characters in a line to the right of an exclamation mark are comment!
!*****************************************************************************
!*********Example for Mar345, 300mm, pixel size 10mm at SSRL (BL91)***********
!*****************************************************************************
!Supported detectors are:
! SIEMENS - (Siemens/Nicolet) multiwire detector
! MAR - marresearch (X-ray Research) imaging plate detector (old)
! MAR345 - marresearch (X-ray Research) imaging plate detector (new)
! RAXIS - R-AXIS2 imaging plate detector
! MAC - MacScience imaging plate detector, ENRAF NONIUS DIP-series
! CCDD2AM - CCD-detector at ESRF Grenoble (beamline D2AM)
! ESRF - CCD-detector at ESRF Grenoble (beamline 3)
! VIDEMETRIX - CCD-detector at Brandeis (designed by Walter Phillips)
! CCDCHESS - CCD-detector at CHESS and MAR CCD-detector at BROOKHAVEN
!
!Number of detector pixels along X & Y and their sizes; OVERLOAD is
!the maximum valid pixel contents accepted for integration in PROFIT
!For the MAR345 number of detector pixels and their sizes are implied by
!the image file name extensions (like .mar2300 or .pck2300).
! - NX= NY= pixel size(mm) OVERLOAD=
! SIEMENS - 512 512 QX=0.19 QY=0.19 65000
! MAR - 1200 1200 QX=0.15 QY=0.15 130000
! MAR - 2000 2000 QX=0.15 QY=0.15 130000
! MAR345 - 2300 2300 QX=0.15 QY=0.15 130000 .mar2300 or .pck2300
! MAR345 - 2000 2000 QX=0.15 QY=0.15 130000 .mar2000 or .pck2000
! MAR345 - 1600 1600 QX=0.15 QY=0.15 130000 .mar1600 or .pck1600
! MAR345 - 1200 1200 QX=0.15 QY=0.15 130000 .mar1200 or .pck1200
! MAR345 - 3450 3450 QX=0.10 QY=0.10 130000 .mar3450 or .pck3450
! MAR345 - 3000 3000 QX=0.10 QY=0.10 130000 .mar3000 or .pck3000
! MAR345 - 2400 2400 QX=0.10 QY=0.10 130000 .mar2400 or .pck2400
! MAR345 - 1800 1800 QX=0.10 QY=0.10 130000 .mar1800 or .pck1800
! RAXIS - 1900 1900 QX=0.1017 QY=0.105 250000
! RAXIS - 950 950 QX=0.2034 QY=0.210 250000
! MAC - 2500 2500 QX=0.08 QY=0.08 250000 DIP2020
! MAC - 3000 3000 QX=0.10 QY=0.10 250000 DIP2030
! CCDD2AM - 1242 1152 QX=0.191 QY=0.191 65000
! ESRF - 1242 1152 QX=0.1298 QY=0.129 65000
! VIDEMETRIX - 512 512 QX=0.1369 QY=0.136 4095
! CCDDCHESS - 1024 1024 QX=0.0508 QY=0.050 63000
! MARCCD - 2048 2048 QX=0.064 QY=0.064 65000
! CCDBRANDEIS- 1024 1024 QX=0.1000 QY=0.100 42000
!
!*****************************************************************************
!>>>>>XDS owing parameters <<<<<<<<<<<<<<<<<
JOB= XDS !XYCORR INIT COLSPOT IDXREF COLPROF PROFIT CORRECT GLOREF
ORGX=1504.85 ORGY=1496.52 !Origin on detector (pixels)
DETECTOR_DISTANCE=330.00 !Distance of detector from crystal (mm)
OSCILLATION_RANGE=1.0 !Of each data frame in degrees (must be >0)
STARTING_ANGLE= 0.0 !Of spindle at beginning of data frame #1.
X-RAY_WAVELENGTH=0.98 !X-ray wavelength in Angstroem units
INCIDENT_BEAM_DIRECTION= 0 0 1 !Points from source towards crystal
!Generic file name, access, and format of data frames
NAME_TEMPLATE_OF_DATA_FRAMES=../test_???.mar3000
DATA_RANGE=1 80 !Numbers of first and last data frame
collected
BACKGROUND_RANGE=1 6 !Numbers of first and last data frame for
background
!Optional (0...10) frame ranges for looking for strong diffraction spots
SPOT_RANGE= 1 10
!SPOT_RANGE= 95 100
!SPOT_RANGE=195 200
!If you specified several SPOT_RANGE= regions covering images at the
!beginning and end of all your data it is recommended not to refine at
!all in the COLPROF step (assuming that IDXREF went well).
!If you extracted spots only from the first few images you should
!use the default of 0.
NUMBER_OF_FRAMES_BETWEEN_REFINEMENT_IN_COLPROF=-1 !-1:never refine;0:default
!This applies if you refine during COLPROF
NUMBER_OF_REFLECTIONS_USED_FOR_REFINEMENT_IN_COLPROF=3000
!File name, access, format of dark-current (non-Xray background) frame
!This is optional but desirable for all detectors except SIEMENS
! DARK_CURRENT_IMAGE=../images/blank.pck
REFERENCE_DATA_SET= native.uhkl !Name of a (optional) reference data set
!of type UNIQUE
REFLECTING_RANGE=0.70 !(degrees) for a reflection passing completely
REFLECTING_RANGE_E.S.D.=0.12 ! through the Ewald sphere on shortest route
BEAM_DIVERGENCE=0.7 ! arctan(spot diameter/DETECTOR_DISTANCE)
BEAM_DIVERGENCE_E.S.D.=0.120 ! and standard deviation (degrees)
!If you do not know the space group, you may comment out the next two lines
SPACE_GROUP_NUMBER=19
UNIT_CELL_CONSTANTS=60.1 43.95 132.90 90 90 90
!Optional reindexing transformation applied to reflection indices
!REIDX= 1 0 0 0 0 1 0 0 0 0 1 0
INDEX_ORIGIN= 0 0 0 ! used by "IDXREF" to add an index offset
! Never forget to check this, since the
default
! of 0 0 0 is almost always correct!!!
!>>>>> Occasionally you want to modify the following parameters <<<<<<<<
SPOT_WIDTH_ALONG_X=19 !Spot size (pixels) used by "INIT", "COLSPOT"
SPOT_WIDTH_ALONG_Y=13 !Spot size (pixels) used by "INIT", "COLSPOT"
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=8 !used by "COLSPOT"
MINIMUM_SIGNAL_TO_NOISE_FOR_LOCATING_SPOTS= 5.0 !used in COLSPOT
MINUTE=5 !Maximum number of minutes to wait until data frame must appears
DELFRM=100 !Maximum frame number difference for accepting Bijvoet-pairs
FRACTION_OF_POLARIZATION=0.50 POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0
!>>>>>>>>>>> Detector description for MAR345 at Hoechst
DETECTOR=MAR345 OVERLOAD=130000
DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0
DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0
ROFF=0.003 TOFF=0.001 !Radial & tangential offset for spiral
read-out scanners
RMAX=0.99 !Relative radius limiting trusted region on
detector
ROTATION_AXIS= 1.0 0.0 0.0 !Direction of the rotation axis
AIR=0.001 !Air absorption coefficient of x-rays
!>>>>>>>>>>> Additional parameters for fine tuning (rarely changed)
INDEX_ERROR=0.05 INDEX_MAGNITUDE=8 INDEX_QUALITY=0.7 !Used in IDXREF
SEPMIN=6.0 CLUSTER_RADIUS=3
REFINE= ORIENTATION BEAM !Refines only unit cell orientation and
direct beam
!in "IDXREF" and "COLPROF" (this is default)
BFRAC=1.00 !rate for updating the background table
(COLPROF)
WEAK= 5.0 !defines reflections with sum(I/sigma)