[phenixbb] Xray / neutron joint refinement

Anna Makal amakal at chem.uw.edu.pl
Fri Jan 16 08:32:11 PST 2015


I have just done a joint x-ray / neutron refinement in Phenix using 
5PTI structure and data from PDB.
The input contains H atoms, with positions as refined against neutron 

In the resulting model, all H atoms ended up in 'idealized X-ray' 
positions (C-H distance of 0.96A), just as they would if I performed 
refinement against xray data only with riding model for H hydrogen 

Is it possible to run joint X-ray neutron refinement in such a manner 
that final H atoms positions are based on neutron data?


Anna Makal

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