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
