[phenixbb] Alternate conformer clash problem in phenix.refine
Aaron Oakley
aarono at uow.edu.au
Mon Nov 19 14:54:49 PST 2018
Salve!
I am refining a protein/ligand complex where the ligand is bound with two conformers.
Conformer A is covalently bound to a cysteine residue.
Conformer B is free.
I have prepared an appropriate cif dictionary for the ligand including info on handling the link.
The problem is that during refinement, non-bonded interactions between the two conformers appear to not be switched off and their geometry becomes distorted.
Is this diagnosis correct? If so, is there a way to manually switch off interactions?
With thanks,
a++
Aaron Oakley
Associate Professor
School of Chemistry and Molecular Bioscience | Molecular Horizons | Faculty of Science, Medicine and Health
University of Wollongong NSW 2522 Australia
T +61 2 4221 4347 | F +61 2 4221 4287
[cid:A97921CB-CF5B-448D-BCF6-E988D0A95C12 at ad.uow.edu.au]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20181119/5fd1fbea/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MH-small.jpeg
Type: image/jpeg
Size: 13405 bytes
Desc: MH-small.jpeg
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20181119/5fd1fbea/attachment.jpeg>
More information about the phenixbb
mailing list