[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ccp4bb]: cannot calculate structure factors
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Richard Baxter wrote:
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.ccp4.ac.uk ***
> 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