Depending on your resolution, you may be forced use to use S(0.5) and
4x(0.5) in order to restrain the SO4 to stay tetrahedral in refinement.
Jie Liu wrote:
> Dear all
> I have a sulfate ion sitting on a 2-fold axis. Should I put in pdb file
> one S atom with occu=0.5 and two O atoms with occu=1, or should
> I put one S and four O atoms all with occu=0.5?
> Thanks for your inputs.
University of Western Australia
School of Biomedical, Biomolecular and Chemical Sciences
35 Stirling Highway
Crawley WA 6009
[log in to unmask]
+61 8 6488 4406