[phenixbb] Anisotropic B-factors with Trucated Data

Pavel Afonine pafonine at lbl.gov
Sat Aug 1 12:23:47 PDT 2015

Dear John,

> And what would you use firstly to monitor success (an Rfree drop presumably but how much is of a drop is significant?) and second to guard against 'over fitting' eg (restraining the aniso Bij?).
> PDB Redo use a Hamilton Rfactor test algorithm to judge if aniso can sensibly be applied. That seems to me the ideal check (Hamilton).

Rfree and other single-number quality metrics are global figures, they 
will not tell you if one or few refined B-factors are bad or atoms are 
misfit or local geometry is distorted.

This is why when it comes to validation I like to think of it being 
applied to data, model and model-to-data fit, for each item looking at 
local and global metrics:

Specifically to B-factors: I think Ethan Merritt's tools are most 
comprehensive, such as
and other.

All the best,

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