Re: [ccp4bb] refmac5 not refining metal ion

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: editing phi and psi angles in coot
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2010-01-04

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Subject: Re: editing phi and psi angles in coot
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-01-04

Subject: Re: refmac5 not refining metal ion
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2010-01-04

james09 pruza wrote:
> Dear All,
>
> I am using Refmac5 and have metal in the structure. The refmac program is
> not reading this from the library file and hence not refining this metal
> ion.
>
> What is the way to solve this problem.
>
> Thanks in advance.
>
> J...
>
Do you have the correct format for the ATOM record?
The metal ID needs to be one space to the left relative to a C,N,etc

ATOM 832 OXT ALA D 30 -3.822 22.597 -13.538 1.00 43.22

HETATM 834 ZN ZN 1 -0.002 -0.004 7.891 0.33 10.40
HETATM 835 ZN ZN 2 0.000 0.000 -8.039 0.33 11.00

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: editing phi and psi angles in coot
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2010-01-04

Next message:
Subject: Re: editing phi and psi angles in coot
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-01-04