Re: [ccp4bb]: cannot calculate structure factors

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

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Richard Baxter wrote:
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> 
> Dear All,
> 
> I am tryaing to calculate structure factor amplitudes and phases for a
> model of the photosynthetic reaction center (B. viridis). This is a
> four-subunit polypeptide with many cofactors, and includes iron and
> magnesium ions.
> 
> SFALL fails with the following warning and error:
> 
> WARNING:  *UNKNOWN ATOMIC FORMFACTOR  MG  IN BCB   301*
> .....


  Beware - the atom id MG must be displaced one place to the left in a 
correctly formatted PDB file.
  Here is an extract.
Could this be the problem?
ATOM    825  CB  ALA D  30      -4.392  21.978 -10.527  1.00 32.86
ATOM    830 ZN   IUM Z   1  1   -0.002  -0.004   7.891  0.33 10.40

  Eleanor