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434 bytes added ,  10:38, 29 March 2012
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== Final polishing ==
 
== Final polishing ==
   −
=== Re-INTEGRATEing with the correct spacegroup and refined geometry ===
+
=== 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) ===
2,459

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