Hi Joe, below I meant residue number and NOT residue name. Sorry for the confusion. Pavel. 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.
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