You just put on the element column of pdb MG+2 instead of MG (you can
do it on the atom name column also but if you have the element column
then that will
be used to interpret element name with its oxidation state)
Garib
On 9 May 2007, at 13:41, 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.
--
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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: [EMAIL PROTECTED]
http://sb.web.psi.ch
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