PDB EXPDTA records
Frances Bernstein (bernstei@fcb.pdb.bnl.gov)
Thu, 21 Sep 1995 14:42:44 -0400
PDB entries contain a record called EXPDTA that describes the
type(s) of experimental data used to determine the structure.
The PDB currently has the following types defined:
ELECTRON DIFFRACTION
FIBER DIFFRACTION
FLUORESCENCE TRANSFER
NEUTRON DIFFRACTION
NMR
NMR SOLID STATE
NMR SOLUTION
SYNCHROTRON X-RAY DIFFRACTION
THEORETICAL MODEL
X-RAY DIFFRACTION
For NMR entries the keyword can be followed by a comma and additional
information:
EXPDTA NMR, 29 STRUCTURES
EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE
If more than one type of experiment was performed the two sets of
information will be separated by a semi-colon:
EXPDTA X-RAY DIFFRACTION; NEUTRON DIFFRACTION
I was unable to find a field in the mmCIF dictionary that is designed
to carry this information. Note that we have had several entries
over the years that used more than one type of data so this must be
handled as a list in mmCIF.
I am aware that the NMR people are designing extensions to CIF for
their special purposes but I feel that this aspect must be handled in
mmCIF itself because it is directly relevant to the coordinates of a
macromolecule (and because a joint x-ray and NMR study is not out of
the question).
Would it possible to design keywords and a format to carry this information?
Frances C. Bernstein