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

[Pavel Afonine]

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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