[phenixbb] Anisotropic B-factors with Trucated Data
pafonine at lbl.gov
Sat Aug 1 12:23:47 PDT 2015
> 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
All the best,
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