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Optimisation: Difference between revisions
→Re-INTEGRATEing with the correct spacegroup and refined geometry: fine-slicing of profiles
(→Re-INTEGRATEing with the correct spacegroup and refined geometry: fine-slicing of profiles) |
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== Final polishing == | == Final polishing == | ||
=== Re-INTEGRATEing with the correct spacegroup | === Re-INTEGRATEing with the correct spacegroup, refined geometry and fine-slicing of profiles === | ||
After running through all steps of XDS (including space group determination), one might want to | After running through all steps of XDS (including space group determination), one might want to | ||
cp GXPARM.XDS XPARM.XDS | cp GXPARM.XDS XPARM.XDS | ||
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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=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_GAMMA=13 >> XDS.INP ! default is 9 | |||
cat XDS.INP.new >> XDS.INP | cat XDS.INP.new >> XDS.INP | ||
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. | 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. | ||
=== Wilson outliers (aliens) === | === Wilson outliers (aliens) === | ||