Hello,

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.

Thanks,

Javier


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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)