<cite>skuld.bmsc.washington.edu/~tlsmd/<strong>Acta</strong>D_68_468.pdf<br
/><br />may be of interest<br /></cite><br />> Dear community,<br
/>> <br />> The protein model I am refining has 400 amino acids
(3320 atoms).<br />> Some real quick calculations tell me that to
properly refine it<br />> anisotropically, I would need 119,520
observations. Given my unit-cell<br />> dimension and space-group it is
equivalent to about a 1.24 A complete<br />> data set.<br />>
However, I have had a couple of cases where anisotropic B-factor<br />>
refinement significantly improved R-work and R-free, while maintaining
a<br />> reasonable R-gap, for lower resolution models (1.4-1.5 A,
around 70,000<br />> reflections). What is the proper way of modelling
the B-factors?<br />> Any thoughts/opinions/call-outs from the
community are welcome.<br />> Cheers,<br />> --<br />> Yuri
Pompeu<br />> _______________________________________________<br />>
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/><br />-- <br />Edwin Pozharski, PhD<br />University of Maryland,
Baltimore