[phenixbb] pseudo-merohedral twinning

Zhou, Tongqing (NIH/VRC) [E] tzhou at mail.nih.gov
Tue Dec 6 12:58:07 PST 2011

Hi Pavel,

I just collected a 2.85 A dataset  with space group P212121, MR went well, however, the refinement was not fine: (eg: Rigid body r=48%, it won't go down anymore). I then ran xtriage, it turned out the my data was pseudo-merohedral twinned. The twin fraction is ~0.02.  Twin_law=k,h,-l. It there a way to de-twin the data and then do the refinement or just use the twin_law="k,h,-l" at the command line? Is there a way to specify twin_fraction in the paramenter file?

Also re-processed data in P41212 or P43212, the ~25% Rsym indicated the data should still be in  P222.



Tongqing Zhou, Ph.D.
Staff Scientist
Structural Biology Section
Vaccine Research Center, NIAID/NIH
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