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 M310 35 Stirling Highway Crawley WA 6009 Australia [EMAIL PROTECTED] +61 8 6488 4406
