[ccp4bb]: cannot calculate structure factors

[Richard Baxter <rbaxter@midway.uchicago.edu>]

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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*
.....

The program run with command: sfall HKLOUT
.....
has failed with error message
 SFALL:  No match for atom ID

It seems strange to me since the library
  /opt/pkgs/ccp4-4.2.1/lib/data/atomsf.lib
exists and is referenced by the program, and the log file shows no
complaint for the iron atoms present in the haem cofactors that appear
before the bacteriochlorophyll cofactors in my PDB file. Any advice is
greatly appreciated,

regards,

Richard Baxter
University of Chicago