[phenixbb] histidine flip in refinement

Joel Tyndall joel.tyndall at otago.ac.nz
Tue Jul 21 02:07:12 PDT 2015

Hi all,

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
New Zealand
Skype: jtyndall

Ph: +64 3 479 7293

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