Hi Nic, this fits one of scenarios described here: https://phenix-online.org/phenixwebsite_static/mainsite/files/newsletter/CCN... Let me know if you have questions or need help with setting the refinement up. Pavel On 9/14/23 21:09, Calvin N Steussy wrote:
All,
I need to refine a ligand that consists of two stereoisomers in my active site. I have decent density and have created models for the r and s forms of the guest with separate cif files. They have been fit independently into the active site density. My questions are; How to show these in the pdb file. Separate chains? Separate amino acids in a given chain? How do I keep them from interacting with one another during refinement? Creating an alt-position seems obvious but I'm not certain how to apply the different stereo restraints in that case.
I'm sure someone has solved this before but I can't seem to find that information.
Thanks,
Nic Steussy Purdue University.
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