Hi Dale,
1) There is a need for additional validation of structure factor
depositions.
PHENIX has tools for this:
1) "phenix.cif_as_mtz" will convert the PDB data file with diffrcation
data into MTZ file. It automatically will figure out if the data are
X-ray: Iobs or Fobs, or Neutron Fobs or Iobs.
2) The next step will be running "phenix.model_vs_data"
that will take the MTZ from from above and the corresponding PDB file
and give a complete statistics, that you can immediately compare with
the published value.
Note, phenix.model_vs_data can handle:
- twinned data;
- neutron data;
- all unknown ligands dictionaries are generated internally;
- PDB files with multiple models (with multiple MODEL records).
I run it every month or two, and so I have a nice list of "interesting
cases". The database of all converted to MTZ data files is used
internally by PHENIX developers for various developments etc...
In fact, this was used in POLYGON validation tool: Acta Cryst. (2009).
D65, 297-300
Pavel.
