[phenixbb] Occupancy Refinement of substrate (...) CORRECTION

Pavel Afonine PAfonine at lbl.gov
Mon Jul 12 21:33:47 PDT 2010

Hi Joe,

below I meant residue number and NOT residue name. Sorry for the confusion.


On 7/12/10 9:29 PM, Pavel Afonine wrote:
> Hi Joe,
>> I have a crystal structure which I believe involves the substrate and 
>> product of the enzymatic reaction occupying the same space within the 
>> active site. Ideally, I would like to refine their occupancies to sum 
>> to a value less than or equal to 1, 
> you can do it in phenix.refine. If you assign one molecule an altLoc A 
> and the other one altLoc B, and have them under the same residue name 
> and chain id, their occupancies will be refined and the sum of them 
> will be constrained to exactly 1. This is  explained in phenix.refine 
> manual:
> http://www.phenix-online.org/documentation/refinement.htm#anch20
> If you still having trouble with this, then you can just send me your 
> PDB file or its fraction containing the ligands in question, and I 
> will help you from there.
> Pavel.
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb

More information about the phenixbb mailing list