[ccp4bb] How can I refine Mg2+ with REFMAC?5.2

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CCP4bb <-- 2007 <-- May 2007 <-- 09 May 2007

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Subject: Re: How can I refine Mg2+ with REFMAC?5.2
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-05-09

Subject: How can I refine Mg2+ with REFMAC?5.2
From: Dirk Kostrewa dirk {- dot -} kostrewa {- at -} PSI {- dot -} CH
Date: 2007-05-09

Dear CCP4ers,

I try to refine a protein structure with a Mg2+ bound. In the REFMAC5.2
dictionary, I only found a neutral Mg and several (strange) entries of
different water-coordinated Mg2+ with some predefined water naming that
I don't want to use. I would just like to refine a Mg2+ with whatever
oxygen ligands around. In my coordinate file, the residue and atom names
are "MG ", and REFMAC really takes this as a neutral Mg, because when I
add the formfactors Sum_i(a_i)+c, I get 12 electrons, which is not what
I want. How can I refine Mg2+ (or any other ion) with REFMAC?

Best regards,

Dirk.

--

****************************************
Dirk Kostrewa
Paul Scherrer Institut
Biomolecular Research, OFLC/110
CH-5232 Villigen PSI, Switzerland
Phone: +41-56-310-4722
Fax: +41-56-310-5288
E-mail: dirk.kostrewa@psi.ch
http://sb.web.psi.ch
****************************************

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CCP4bb <-- 2007 <-- May 2007 <-- 09 May 2007

Previous message:
Subject: Re: Program to evaluate RNA torsion angles?
From: William Scott wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2007-05-08

Next message:
Subject: Re: How can I refine Mg2+ with REFMAC?5.2
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-05-09