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 > > > It should be more or less equivalent, but better I think to put 1S at 0.5 occ and 2O at occ = 1
At least in REFMAC the restraints to the symmetry atoms should be set up Eleanor
