Re: [ccp4bb]: Re in Protin and Refmac

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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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.
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