[phenixbb] high average b-factor vs. Wilson B

Peter Zwart PHZwart at lbl.gov
Tue Aug 3 22:48:03 PDT 2010

If you did use aniso B and are stuck at 19.8% for a 'true' 1.45 A data set,
I suspect that something might be off ....

did you check possibilities for twinning?

did you optimize weights properly?


2010/8/3 Geoffrey Feld <gkfeld at berkeley.edu>

> Dear PhenixBBers,
> I'm working on a 1.45 A structure I solved using MR (phaser) and I'm pretty
> close to finishing, just plopping in waters and fixing rotamers. Rw = 19.8
> Rfree= 22.8. I am a little concerned because my Wilson B is 27.00 while my
> average B for macromolecule is more like 43, and for solvent is 48. I have
> enough data to use anisotropic ADP refinement, which was a big help in
> bringing down the Rfree, but the average B hasn't really moved much. Should
> I be concerned about this? Should I try adjusting the wxu, or some other
> parameter?
> Thanks!
> --
> Geoffrey K. Feld
> Department of Chemistry
> 492 Stanley Hall
> University of California, Berkeley
> "Vigilia pretium libertatis"
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P.H. Zwart
Research Scientist
Berkeley Center for Structural Biology
Lawrence Berkeley National Laboratories
1 Cyclotron Road, Berkeley, CA-94703, USA
Cell: 510 289 9246
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PHENIX:   http://www.phenix-online.org
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