[phenixbb] Multiple conformation, two ligands

Pavel Afonine pafonine at lbl.gov
Tue Dec 31 18:40:33 PST 2013


if following manual does not help:
please send me data and model files (to me directly!), indicate atoms in 
question and I will send you back working example.


On 12/31/13, 6:03 PM, YANG HAI wrote:
> Dear Phenix Community,
>   I tried to model two ligands one of which has two conformations. In 
> other words, the two scenarios are: 1) ligand X with conformation A 
> (XA, 75% occupancy); 2) ligand X with conformation B (XB, 25% 
> occupancy) plus another ligand Y. However, the problem is ligand Y 
> will have steric clash with ligand XA. If I rename ligand X and Y to 
> the same residue name then I do not know how to define the CIF file.
>   I apologize if this question was asked before and I do not know how 
> Phenix or other refinement can deal with multiple conformation a group 
> of ligands.
> Thanks.
> Happy new year!
> Yang Hai
> Christianson Lab
> University of Pennsylvania
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> phenixbb at phenix-online.org
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