[phenixbb] histidine flip in refinement
smith_liu123 at 163.com
Tue Jul 21 05:04:10 PDT 2015
In the GUI Phenix refine "Refinement Settings", in the configuration process do not click "Automatically correct N/Q/H errors", then HIS side chain will not flip in the refinement.
At 2015-07-21 17:07:12, "Joel Tyndall" <joel.tyndall at otago.ac.nz> wrote:
We are trying to optimise a histidine interaction where NE2 would ideally make a hydrogen bond with an adjacent tyrosine hydroxyl. The starting point contains the hydrogen bond. However upon refinement the ring flips (chi2 x 180 degrees) to place the CE1 adjacent to the tyrosine hydroxyl.
Is it possible to stop this as I see no reason why phenix.refine would want to do this
Joel Tyndall, PhD
Associate Professor in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
Ph: +64 3 479 7293
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