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

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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

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From: "Nalam, Madhavi" Madhavi {- dot -} Nalam {- at -} UMASSMED {- dot -} EDU
Date: 2007-05-09

Subject: Re: How can I refine Mg2+ with REFMAC?5.2
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-05-09

Dirk Kostrewa wrote:
> 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.
>
The program used to recognise FE+2 as an atom type ( columns 78-80 or
somesuch..) or was it FE2+ ?!

It is a long time ago!
Eleanor

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

Previous 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

Next message:
Subject: references for TLS refinement
From: "Nalam, Madhavi" Madhavi {- dot -} Nalam {- at -} UMASSMED {- dot -} EDU
Date: 2007-05-09