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Re: [ccp4bb]: Re in Protin and Refmac
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Anu Mursula wrote:
>
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> Dear all,
>
> I am trying to refine a structure with perrhenate (ReO4) molecules in
> heavy atom sites. I made an entry for a group called REO (composed of Re
> and O1-O4) in protin.dic file, since it was not there before. Now protin
> seems to work OK. Refmac, however, does not work. It gives the following
> error message: No match for atom ID. At least in atomsf.lib file Re atom
> does exist. Any ideas? Thanks in advance.
>
> Anu
>
> ...............................................
> Anu Mursula, M.Sc
> Department of Biochemistry and Biocenter Oulu
> BOX 3000
> 90014 University of Oulu
> FINLAND
>
> email: amursula@mail.student.oulu.fi
> http: www.biochem.oulu.fi
> ...............................................
>
>
>
>
>
Have you positioned the RE atom label correctly:
A metal needs to be shifted 1 space to the L relative to C O etc..
ATOM 1069 OE ARG A 141 0 42.787 33.614 -2.669 1.00 76.13 8
ATOM 1070 FE HEM A 143 0 40.965 29.956 15.772 1.00 21.33 26
Eleanor Dodson
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work: +44 (1904) 43 25 65
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