[phenixbb] occupancy refinement
PAfonine at lbl.gov
Tue Nov 24 17:59:24 PST 2009
re-reading your email (before archiving it) I realized that I don't
understand what you mean by "the occupancy is refined to the second
digit after the decimal point."... It is reported in PDB file with two
digits, like 0.95, but the refined value is not truncated to this.
Also, I bet you will never see a difference in R-factors or maps if your
atom has say 1.00 or 0.99 occupancy.
On 11/24/09 12:07 PM, chern at ualberta.ca wrote:
> I am wondering what is the criteria for occupancy refinement of
> ligands. I noticed that R factors change very little, but the ligand
> B-factors change significantly . On the other hand, the occupancy is
> refined to the second digit after the decimal point. How can I find
> out the error for the refined occupancy of ligands?
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> phenixbb at phenix-online.org
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