[phenixbb] Neutron exchangeable hydrogen/deuterium positions diverge

Anna S Gardberg anna.s.gardberg at gmail.com
Thu Aug 14 06:57:54 PDT 2008

Hello, PhenixBB.

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
hydrogen positions.

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?

Anna Gardberg

Anna Gardberg
Research Associate, Postdoctoral
Center for Structural Molecular Biology
Oak Ridge National Laboratory
Bldg. 4500S, M/S 6142
Oak Ridge TN  37831-6142
phone:  865-576-2173

More information about the phenixbb mailing list