How does one calculate a simulated annealing omit map in cases of non
crystallographic symmetry? The omit map is being used to identify the
presence and configuration of a ligand and surrounding residues. The
omit region therefore will contain the ligand and residues within
hydrogen bonding contact. The residues obey NCS. The refinement will
not include NCS ( refinement at 2.0 A with ncs leads to worse r/rfree
statistics).
with that said should the omit region include all NCS related
molecules or just one? If the former, does one average the sa omit
mAps to present in a figure?
Thanks,
FR