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Optimisation: Difference between revisions
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→Re-INTEGRATEing with the correct spacegroup, refined geometry and fine-slicing of profiles
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egrep -v 'JOB|REIDX' XDS.INP > XDS.INP.new | egrep -v 'JOB|REIDX' XDS.INP > XDS.INP.new | ||
echo "! JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT" > XDS.INP | echo "! JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT" > XDS.INP | ||
echo "JOB=INTEGRATE CORRECT" >> XDS.INP | echo "JOB=DEFPIX INTEGRATE CORRECT" >> XDS.INP | ||
echo NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 >> XDS.INP ! default is 9 | echo NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 >> XDS.INP ! default is 9 | ||
echo NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 >> XDS.INP ! default is 9 | echo NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 >> XDS.INP ! default is 9 | ||
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xds_par | xds_par | ||
and thereby re-run the INTEGRATE and CORRECT steps. This has the advantage that the refined geometry parameters (from CORRECT) are recycled into INTEGRATE, which sometimes leads to better R-factors. It also results in the spacegroup's restraints on the unit cell parameters being used for the prediction of spot positions; these are therefore slightly more accurate. Fine-slicing of profiles has been found to be advantageous at least for Pilatus detectors ([http://dx.doi.org/10.1107/S0907444911049833 Müller, Wang and Schulze-Briese (2012), Acta Cryst D68, 42]), but this should not be specific for Pilatus. | and thereby re-run the INTEGRATE and CORRECT steps. This has the advantage that the refined geometry parameters (from CORRECT) are recycled into INTEGRATE, which sometimes leads to better R-factors. It also results in the spacegroup's restraints on the unit cell parameters being used for the prediction of spot positions; these are therefore slightly more accurate. Fine-slicing of profiles has been found to be advantageous at least for Pilatus detectors ([http://dx.doi.org/10.1107/S0907444911049833 Müller, Wang and Schulze-Briese (2012), Acta Cryst D68, 42]), but this should not be specific for Pilatus. | ||
You may also want to change the INCLUDE_RESOLUTION_RANGE= line in XDS.INP, in particular to adapt the upper resolution parameter. A very good rule is to set this to the resolution value of the highest shell that still has a "*" appended to the CC1/2 value in [[CORRECT.LP]] . | |||
=== using the refined values for beam divergence and mosaicity for re-integration === | === using the refined values for beam divergence and mosaicity for re-integration === | ||