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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