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[ccp4bb]: Mn-O distance



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Hi All,

I am refining a 1.35A structure using refmac, and I've come across something
rather puzzling. In my active site I have an Mn2+ which is coordinated with a
PO4 group. When I refine this, refmac consistently moves the PO4 such that the
Mn-O distance is 1.77A (sometimes closer!), which is obviously incorrect. The
density for the Mn and PO4 is complete and looks quite nice, but obviously
something is wrong. Is it possible to somehow "fix" the Mn-O distance? If I run
the structure idealisation routine, the Mn-O distance is set to ~2.1A, so why
doesn't this hold true for the refinement? I am running restrained refinement
with most of the options set with the defaults.

Any help would be greatly appreciated!
Thanks,
Chris

Dept of Biochemistry
Vanderbilt University
Nashville, TN 37212