[phenixbb] histidine flip in refinement

[Smith Liu]

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.


Smith 







At 2015-07-21 17:07:12, "Joel Tyndall" <joel.tyndall at otago.ac.nz> wrote:


 

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

 

Regards

 

Joel

 

_________________________________

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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