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Optimisation: Difference between revisions
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→Re-INTEGATEing with the refined geometry
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== Final polishing == | == Final polishing == | ||
=== Re-INTEGATEing with the refined geometry === | === Re-INTEGATEing with the correct spacegroup and refined geometry === | ||
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=INTEGRATE CORRECT" >> XDS.INP | echo "JOB=INTEGRATE CORRECT" >> XDS.INP | ||
cat XDS.INP.new >> XDS.INP | cat XDS.INP.new >> XDS.INP | ||
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. | 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. | ||
=== Wilson outliers (aliens) === | === Wilson outliers (aliens) === | ||