Good day all,
I have a metal center in my enzyme active site, in a
roughly square pyramidal coordination. I know from
EXAFS and other work how this coordination sphere
should look, but following REFMAC the cofactor here
does not end up realistically coordinated/oriented.
Although it is in the density and roughly in position,
the coordination sphere and ligands are not correct,
and not correctly connected.
Is there a means by which I can position this
cofactor, establish the connectivity I want, and then
specifically restrain this cofactor/center while
refining?
Thank you,
Jim
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