!*********************************************************************************! JOB= ALL !JOB= INTEGRATE CORRECT !JOB= XYCORR INIT COLSPOT IDXREF DEFPIX XPLAN INTEGRATE CORRECT !JOB= XYCORR INIT COLSPOT IDXREF !JOB= CORRECT !====================== GEOMETRICAL PARAMETERS =============================== ORGX=1234.0 ORGY=1254.0 DETECTOR_DISTANCE= 250.0 OSCILLATION_RANGE=0.50 X-RAY_WAVELENGTH=1.0000 !======================= CRYSTAL PARAMETERS ================================= !SPACE_GROUP_NUMBER=0 ! unknown crystals !SPACE_GROUP_NUMBER=5 ! bc1 !UNIT_CELL_CONSTANTS= 213.56 164.26 148.38 90.000 117.959 90.000 !SPACE_GROUP_NUMBER=155 ! complex1 !UNIT_CELL_CONSTANTS= 319.5 319.5 820.3 90 90 120 !SPACE_GROUP_NUMBER=199 ! insulin !UNIT_CELL_CONSTANTS= 77.7 77.7 77.7 90 90 90 SPACE_GROUP_NUMBER=96 ! lysozyme UNIT_CELL_CONSTANTS= 78.4 78.4 37.0 90 90 90 !==================== SELECTION OF DATA IMAGES ============================== NAME_TEMPLATE_OF_DATA_FRAMES=../data1_0?????.cbf CBF DATA_RANGE= 1 360 BACKGROUND_RANGE= 2 10 BACKGROUND_RANGE= 181 190 SPOT_RANGE= 2 10 INCLUDE_RESOLUTION_RANGE=100.0 1.2 !used by DEFPIX,INTEGRATE,CORRECT FRIEDEL'S_LAW=TRUE !Default is TRUE. !================= PARAMETERS CONTROLLING REFINEMENTS ======================= REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL !DISTANCE REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL !AXIS REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS !====================== COMPUTING PARAMETERS ================================== MAXIMUM_NUMBER_OF_JOBS=8 MAXIMUM_NUMBER_OF_PROCESSORS=4 !<25;ignored by single cpu version of xds !======================== DETECTOR PARAMETERS =============================== DETECTOR=PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=1048500 SENSOR_THICKNESS=0.45 !SILICON=-1.0 NX=2463 NY=2527 QX=0.172 QY=0.172 !PILATUS 6M !AIR=0.001 !Air absorption coefficient of x-rays is computed by XDS by default !NX=number of fast pixels (along X); QX=length of an X-pixel (mm) !NY=number of slow pixels (along Y); QY=length of a Y-pixel (mm) !UNTRUSTED_RECTANGLE= 0 2464 2315 2333 !UNTRUSTED_QUADRILATERAL=565 574 1519 1552 1508 1533 566 1536 !MINIMUM_FRACTION_OF_BACKGROUND_REGION=0.01 ROTATION_AXIS= -1.0 0.0 0.0 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 ! 0.0 cos(2theta) sin(2theta) TRUSTED_REGION=0.0 1.41 !Relative radii limiting trusted detector region INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.99 !default=0.5 for unpolarized beam POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 !====================== INDEXING PARAMETERS ================================= !Never forget to check this, since the default 0 0 0 is almost always correct! !INDEX_ORIGIN= 0 0 0 ! used by "IDXREF" to add an index offset !Additional parameters for fine tuning that rarely need to be changed !INDEX_ERROR=0.05 INDEX_MAGNITUDE=8 INDEX_QUALITY=0.8 SEPMIN=4.0 ! default is 6 for other detectors CLUSTER_RADIUS=2 ! default is 3 for other detectors !MAXIMUM_ERROR_OF_SPOT_POSITION=3.0 !MAXIMUM_ERROR_OF_SPINDLE_POSITION=2.0 !MINIMUM_FRACTION_OF_INDEXED_SPOTS=0.5 !============== DECISION CONSTANTS FOR FINDING CRYSTAL SYMMETRY ============= !Decision constants for detection of lattice symmetry (IDXREF, CORRECT) MAX_CELL_AXIS_ERROR=0.03 ! Maximum relative error in cell axes tolerated MAX_CELL_ANGLE_ERROR=2.0 ! Maximum cell angle error tolerated !Decision constants for detection of space group symmetry (CORRECT). !Resolution range for accepting reflections for space group determination in !the CORRECT step. It should cover a sufficient number of strong reflections. TEST_RESOLUTION_RANGE=8.0 4.5 MIN_RFL_Rmeas= 50 ! Minimum #reflections needed for calculation of Rmeas MAX_FAC_Rmeas=2.0 ! Sets an upper limit for acceptable Rmeas !================== CRITERIA FOR ACCEPTING REFLECTIONS ====================== VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000 30000 !Used by DEFPIX !used by CORRECT to exclude ice-reflections !EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom !EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom !EXCLUDE_RESOLUTION_RANGE= 3.47 3.41 !ice-ring at 3.441 Angstrom !EXCLUDE_RESOLUTION_RANGE= 2.70 2.64 !ice-ring at 2.671 Angstrom !EXCLUDE_RESOLUTION_RANGE= 2.28 2.22 !ice-ring at 2.249 Angstrom !EXCLUDE_RESOLUTION_RANGE= 2.102 2.042 !ice-ring at 2.072 Angstrom - strong !EXCLUDE_RESOLUTION_RANGE= 1.978 1.918 !ice-ring at 1.948 Angstrom - weak !EXCLUDE_RESOLUTION_RANGE= 1.948 1.888 !ice-ring at 1.918 Angstrom - strong !EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - weak !EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - weak !MINIMUM_ZETA=0.05 !Defines width of 'blind region' (XPLAN,INTEGRATE,CORRECT) !WFAC1=1.0 !This controls the number of rejected MISFITS in CORRECT; !a larger value leads to fewer rejections. !REJECT_ALIEN=20.0 ! Automatic rejection of very strong reflections !============== INTEGRATION AND PEAK PROFILE PARAMETERS ===================== !Specification of the peak profile parameters below overrides the automatic !determination from the images !Suggested values are listed near the end of INTEGRATE.LP BEAM_DIVERGENCE= 0.313 BEAM_DIVERGENCE_E.S.D.= 0.031 REFLECTING_RANGE= 1.850 REFLECTING_RANGE_E.S.D.= 0.264 !BEAM_DIVERGENCE= 0.80 !arctan(spot diameter/DETECTOR_DISTANCE) !BEAM_DIVERGENCE_E.S.D.= 0.080 !half-width (Sigma) of BEAM_DIVERGENCE !REFLECTING_RANGE= 0.780 !for crossing the Ewald sphere on shortest route !REFLECTING_RANGE_E.S.D.= 0.113 !half-width (mosaicity) of REFLECTING_RANGE NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13!used by: INTEGRATE !NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= 9 !used by: INTEGRATE !DELPHI= 6.0!controls the number of reference profiles and scaling factors !CUT=2.0 !defines the integration region for profile fitting !MINPK=75.0 !minimum required percentage of observed reflection intensity !======= PARAMETERS CONTROLLING CORRECTION FACTORS (used by: CORRECT) ======= !MINIMUM_I/SIGMA=3.0 !minimum intensity/sigma required for scaling reflections !NBATCH=-1 !controls the number of correction factors along image numbers !REFLECTIONS/CORRECTION_FACTOR=50 !minimum #reflections/correction needed !PATCH_SHUTTER_PROBLEM=TRUE !FALSE is default !STRICT_ABSORPTION_CORRECTION=TRUE !FALSE is default !CORRECTIONS= DECAY MODULATION ABSORPTION !=========== PARAMETERS DEFINING BACKGROUND AND PEAK PIXELS ================= !STRONG_PIXEL=3.0 !used by: COLSPOT !MAXIMUM_NUMBER_OF_STRONG_PIXELS=1500000 !used by: COLSPOT !SPOT_MAXIMUM-CENTROID=3.0 !used by: COLSPOT !MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 !used by: COLSPOT !This allows to suppress spurious isolated pixels from entering the !spot list generated by "COLSPOT". !NBX=3 NBY=3 !Define a rectangle of size (2*NBX+1)*(2*NBY+1) !The variation of counts within the rectangle centered at each image pixel !is used for distinguishing between background and spot pixels. !BACKGROUND_PIXEL=6.0 !used by: COLSPOT,INTEGRATE !An image pixel does not belong to the background region if the local !pixel variation exceeds the expected variation by the given number of !standard deviations. !SIGNAL_PIXEL=3.0 !used by: INTEGRATE !A pixel above the threshold contributes to the spot centroid !FIXED_SCALE_FACTOR=TRUE !Default is FALSE; used by : INIT,INTEGRATE