[phenixbb] How does phenix handle deuterium atoms in neutron diffraction data?

Javier Gonzalez biojmg at gmail.com
Thu Aug 1 15:58:33 PDT 2013


I'm performing a joint neutron-xray refinement with phenix, for a dataset
collected from a crystal exchanged with deuterated water, ie, all
exchangeable H atoms are replaced by D. I was wondering whether phenix has
libraries of .cif dictionaries (or equivalent) in order to handle the name
"D" of some "H" atoms in the .pdb files?
I would like to use those dictionaries to input into Coot, so that it can
handle deuterated molecules during geometry regularization, real space
refinement, etc. Any help will be greatly appreciated.



Javier M. Gonzalez
 Protein Crystallography Station
Bioscience Division
Los Alamos National Laboratory
TA-3, Building 4200, Room 202
Mailstop T001
work: (505) 667-9376 (temporary)
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