Dear community,
The protein model I am refining has 400 amino acids (3320 atoms). Some real quick calculations tell me that to
skuld.bmsc.washington.edu/~tlsmd/ActaD_68_468.pdf may be of interest properly refine it
anisotropically, I would need 119,520 observations. Given my unit-cell dimension and space-group it is equivalent to about a 1.24 A complete data set.
However, I have had a couple of cases where anisotropic B-factor
reasonable R-gap, for lower resolution models (1.4-1.5 A, around 70,000 reflections). What is the proper way of modelling
refinement significantly improved R-work and R-free, while maintaining a the B-factors?
Any thoughts/opinions/call-outs from the community are welcome. Cheers, -- Yuri Pompeu _______________________________________________
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-- Edwin Pozharski, PhD University of Maryland, Baltimore