[phenixbb] question on the weight for adp
pafonine at lbl.gov
Thu Sep 30 15:34:31 PDT 2010
> My case is that some part of the model will be refined to large B
> values (about 100) if the default value of wxu_scale (1.0) is used.
> The other part of the model will have average B value of about 40,
> which the wilson B is about 35. The corresponding 2FOFC map has very
> poor density for the region with large B values.
"large" B-factors for atoms in poor density are expected. Also, the
large B-factors is not always something wrong.
> If the value of wxu_scale set to be 0.1, that part with large B will
> be refined to about 80 for B. The corresponding 2FOFC map has some
> better (but not good enough) density for this region.
> My question is that can I keep the wxu_scale at the small value for
> the refinement?
If it lowers B-factors, improves the R-factors and maps, then yes, keep
whatever wxu_scale that does it. wxu_scale is just a number that
balances target contributions arising from X-ray data and restrains and
its absolute value doesn't have any particular meaning.
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