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
