[phenixbb] ADP refinement of cysteinesulfonic acid

Pavel Afonine pafonine at lbl.gov
Tue Jul 16 13:45:56 PDT 2013

Hi Phillip,

if you refine against X-ray data then at this resolution hydrogen atoms 
are riding, and they B-factors are inherited from atoms they are bonded 
to, and yes, they are isotropic.
I can't comment on the rest since you provided too little information. 
At least I need to see PDB file and .eff file.


On 7/16/13 1:38 PM, Phillip Steindel wrote:
> Hi all-
> I have a 1.5 Angstrom structure with two cysteines that appear to have oxidized to cysteinesulfonic acid (OCS).  I replaced the cysteines in coot, then ran refine with individual and anisotropic ADPs, but the ADPs don't appear to be refining for those residues.  The hydrogens are all at 24,and the non-hydrogens are all at 20. I'm running 1.8.2-1309.  Thanks,
> Phillip Steindel
> Theobald Lab
> Brandeis University
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