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

2007-05-09 Thread Dirk Kostrewa
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, Dir

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

2007-05-09 Thread Eleanor Dodson
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 r

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

2007-05-09 Thread Garib Murshudov
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

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

2007-05-09 Thread Dirk Kostrewa
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 what