Is there some way to apply NCS restraints to the binding pose of a ligand
during refmac refinement?
That is, suppose I have 3 copies of the binding site and the density in
each copy is OK but not great. I would be more confident of a refined
pose that jointly satisfied the electron density at all 3 sites than a
refinement that resulting in slightly different poses at each site.
If not, is there an equivalent to the shelxl SAME directive?
I.e. is there a way to tell it "I don't know what the true
distance is from ligand atom X to protein atom Y, but I want to restrain
it to be the same in all 3 copies"?
Ethan
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Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
MS 357742, University of Washington, Seattle 98195-7742
