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2VB1: Difference between revisions
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=== Optimization === | === Optimization === | ||
The main target of optimization is the asympototic (i.e. best) I/sigma (ISa) (Diederichs (2010) [http://dx.doi.org/10.1107/S0907444910014836 Acta Cryst. D 66, 733-40]) as printed out by CORRECT. A higher ISa means better data. However: ISa also rises if more reflections are thrown out as outliers ("misfits") so it is not considered to be optimization if just WFAC1 is reduced. | The main target of optimization is the asympototic (i.e. best) I/sigma (ISa) (Diederichs (2010) [http://dx.doi.org/10.1107/S0907444910014836 Acta Cryst. D 66, 733-40]) as printed out by CORRECT (and XSCALE). A higher ISa means better data. | ||
However: ISa also rises if more reflections are thrown out as outliers ("misfits") so it is not considered to be optimization if just WFAC1 is reduced. Please note that the default WFAC1 is 1; this should result in the rejection of about 1% of observations. If you feel that 1% is too much then just increase WFAC1, to, say, 1.5 - that should result in rejection of less than 0.1%. This will slightly increase completeness, but will reduce I/sigma and ISa, and increase R-factors. | |||
The following quantities may be tested for their influence on ISa: | The following quantities may be tested for their influence on ISa: | ||
* copying GXPARM.XDS to XPARM.XDS | * copying GXPARM.XDS to XPARM.XDS | ||
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... and including the changes concerning ORGX= 3130 ORGY= 3040, MAXIMUM_NUMBER_OF_PROCESSORS=2 | ... and including the changes concerning ORGX= 3130 ORGY= 3040, MAXIMUM_NUMBER_OF_PROCESSORS=2 | ||
MAXIMUM_NUMBER_OF_JOBS=8, | MAXIMUM_NUMBER_OF_JOBS=8, TRUSTED_REGION=0.00 1.5, and ROTATION_AXIS=-1 0 0 : | ||
<pre> | <pre> | ||
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=== [[CORRECT.LP]] main table; 1st pass === | === [[CORRECT.LP]] main table; 1st pass === | ||
=== [[XDS.INP]]; optimized === | === [[XDS.INP]]; optimized === | ||