[ccp4bb] Off-topic: PDB deposition of multiple structure factor files

[Florian Schmitzberger]

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)?

Best regards,

Florian