Many thanks!
Dirk.
Garib Murshudov wrote:
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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--
****************************************
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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