[phenixbb] B-iso vs. B-aniso

[Edwin Pozharski]

skuld.bmsc.washington.edu/~tlsmd/ActaD_68_468.pdf

may be of interest

> Dear community,
> 
> The protein model I am refining has 400 amino acids
(3320 atoms).
> Some real quick calculations tell me that to
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
>
refinement significantly improved R-work and R-free, while maintaining
a
> reasonable R-gap, for lower resolution models (1.4-1.5 A,
around 70,000
> reflections). What is the proper way of modelling
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
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