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17 Jun
2011
17 Jun
'11
10:11 a.m.
I would refine in parallel with and without the twin law and check the resulting maps and R-factors. I had a case where the twin fraction was 0.06, which I expected to be negotiable. When I included the twin law in refinement, my R-factors dropped dramatically.
This is what phenix.model_vs_data does: it runs Xtriage internally and tries all suggested twin laws, scores the results by R-factor and prints out the verdict:
phenix.model_vs_data model.pdb data.mtz
phenix.model_vs_data: http://phenix-online.org/documentation/model_vs_data.htm
Pavel.
Is this accomplished in polygon in the GUI? -- Yuri Pompeu