Eleanor Dodson wrote: > 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
But if you do that, some of the bond angles will be unrestrained, won't they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is refmac cleverer than I think? Cheers, Charlie -- 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
