[phenixbb] Partially occupied SO4 and waters

Pavel Afonine PAfonine at lbl.gov
Tue Oct 20 17:40:57 PDT 2009

Hi Chris,

yes, you can do it in phenix.refine. Use constrained groups for this:


and do not forget to assign proper altloc identifiers for involved atoms 
(so they don't get pushed apart by non-bonded term).

Please let me know if you have any questions or problems with this.


On 10/20/09 4:57 PM, Chris Waddling wrote:
> I have a partially occupied sulfate ion that is refining to 55% along with
> one of two arginine side chains.   Associated with the second conformation
> of the arginine, there is positive density for three partially occupied
> waters.
> In Shelxl, I can use the PART identifier to specify that the sulfate ion and
> the waters are not present simultaneously and are associated with their
> respective Arg side chain conformation.  Is there a way to do this in
> Phenix?
> Thanks,
> Chris
> --
> Dr. Christopher A. Waddling, Ph.D.
> University of California at San Francisco
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