Hi Chris, yes, you can do it in phenix.refine. Use constrained groups for this: http://www.phenix-online.org/documentation/refinement.htm#anch20 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. Pavel. 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
_______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb