On Friday, April 27, 2012 11:23:13 am Florian Schmitzberger wrote:
> Dear All,
>
> With my most recent PDBe deposition, in addition to the native data, I
> had intended to deposit the anomalous data, used for structure
> determination, and make it available for download. This turned out to
> be less straightforward than I had anticipated, because the current
> PDB convention is to only allow a single structure factor file for
> experimental data (usually the native dataset), available for download
> from the PDB. In my case, the anomalous data were concatenated with
> the native data into a single cif file (this worked and made sense,
> because both for both datasets the unit cell dimensions are virtually
> identical).
>
> I imagine it would be beneficial to be able to make available more
> than a single structure factor file, including the ones derived from
> experimental phasing, in the PDB, along with the final coordinates,
> without concatenating the data into a single file (which may lead to
> confusion to users when downloaded). Is this anything the PDB is
> already working to implement in the near future (perhaps via the
> coming PDBx format)?
The PDB has always been perfectly happy to accept whatever SF files
I send them. On rare occasions they have gotten mangled in the
process, but that's a separate issue :-)
But re-reading your Email, I see that your concern is that there
is only a single link on the structure's web page for download.
I.e., an issue of retrieval rather than a problem with deposition.
Still, I don't see anything inherently confusing about a file that
contains multiple data sets. That will be true for any MAD experiment.
Have you asked the PDB whether there is a mechanism for making
supplemental files visible on the auto-generated web page?
Ethan
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
University of Washington, Seattle 98195-7742
