[phenixbb] Neutron exchangeable hydrogen/deuterium positions diverge
Anna S Gardberg
anna.s.gardberg at gmail.com
Thu Aug 14 06:57:54 PDT 2008
I am doing joint x-ray/neutron refinement of a hydrogenated protein
crystal soaked in D2O buffers, and I've run into a problem with
refinement. I hope you can help.
I used phenix.ready_set to add deuterium atoms to the exchangeable
I ran a perl script to set the initial occupancies of those to 0.5 H
and 0.5 D (they had been output as 1.0).
When I ran phenix.refine with riding hydrogen positions or with
individual hydrogen positions, the H and D atoms refined to different
How can I constrain the H and D positions to be identical?
Research Associate, Postdoctoral
Center for Structural Molecular Biology
Oak Ridge National Laboratory
Bldg. 4500S, M/S 6142
Oak Ridge TN 37831-6142
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