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On Monday, 31 March, 2014 19:01:33 Oganesyan, Vaheh wrote: > Colleagues, > > Sorry to bother for something really minor. The Refmac usually always recognizes tetrahedral SO4 groups and there were no problems related to its geometry. Two attached files demonstrate SO4 geometry before and after refinement. Would you be able to point me to mistake I’m doing? Apart from any question of geometry, I conclude from the B factors >> 100 that refmac doesn't think the sulfate belongs there. As to geometry - the refmac log file should contain mention of whatever target was problematic. I would guess that the chiral volume has the wrong sign. Ethan > Thank you. > > Regards, > > Vaheh Oganesyan, PhD