Hi Jie,
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.
Cheers,
Charlie
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.
>
> Jie
>
> .
>
--
Charlie Bond
Professorial Fellow
University of Western Australia
School of Biomedical, Biomolecular and Chemical Sciences
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