[ccp4bb] Metal-ligand(s) positioning following refinement...

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Help with reducing crystal mosaicity
From: "Benini, Stefano" Stefano {- dot -} Benini {- at -} ASTRAZENECA {- dot -} COM
Date: 2007-07-11

Next message:
Subject: Re: Metal-ligand(s) positioning following refinement...
From: Edward Snell esnell {- at -} HWI {- dot -} BUFFALO {- dot -} EDU
Date: 2007-07-11

Subject: Metal-ligand(s) positioning following refinement...
From: James Pauff pauffjm {- at -} YAHOO {- dot -} COM
Date: 2007-07-11

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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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Help with reducing crystal mosaicity
From: "Benini, Stefano" Stefano {- dot -} Benini {- at -} ASTRAZENECA {- dot -} COM
Date: 2007-07-11

Next message:
Subject: Re: Metal-ligand(s) positioning following refinement...
From: Edward Snell esnell {- at -} HWI {- dot -} BUFFALO {- dot -} EDU
Date: 2007-07-11