[phenixbb] X-ray/Neutron joint refinement
10417229 at student.uwa.edu.au
Wed Jun 19 21:08:54 PDT 2013
I have a couple of questions about X-ray/neutron joint refinement in
Is it possible to use the neutron data only for refining hydrogen atom
positions and the X-ray data for all other atoms?
I used the option to add hydrogen atoms to model and refine H/D at
exchangable sites and H elsewhere.
This worked for many of the exchangeable hydrogen atoms. However, for some
side chains, especially Lysine, the program has placed a hydrogen and
deuterium atom (with refined occupancies) in the same position as the atom
it is supposed to be bonded to.
Does anybody know why this is happening and what I may be able to do about
it. Or will I need to manually move each misplaced H/D in Coot?
Thank you for your help.
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