On Tuesday, 07 July, 2015 13:05:55 Phil Jeffrey wrote:
> I'm updating some code to have limited mmCIF/PDB format interoperability
> and have hit a snag. While I can infer the connection between some data
> items in the PDB header REMARK and the items in mmCIF I can't
> definitively deduce some others. In particular the mapping of
> REMARK 2 RESOLUTION
> seems a little ambiguous and the dictionary documentation doesn't help
> in this regard.
So far as I know, anything that begins with "REMARK" is not guaranteed
to follow any standardized convention. Different programs fill in
different things here, and depositors can add new stuff.
The current PDB documentation states:
REMARK 2 states the highest resolution, in Angstroms, that was used in
building the model. As with all the remarks, the first REMARK 2 record
is empty and is used as a spacer.
"Used in building the model" is nicely ambiguous, so I doubt that
you can map it uniquely to any single value reported by some particular
program.
Ethan
>
> Does anyone know where to find an explicit mapping of one data field to
> another between the two formats ? (I don't expect there to be a data
> field in the PDB header for everything in mmCIF but I do for the reverse
> case).
>
>
> Thanks
> Phil Jeffrey
> Princeton
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
MS 357742, University of Washington, Seattle 98195-7742
