[EMAIL PROTECTED] wrote:
In the end, we're solving all these structures because we believe (or at least hope) that they'll be useful for understanding biology. That means that biologists should be able to understand what we deposit.
The problem is that we seem to want a format which is intuitive to novices, directly relevant to biology and yet crystallographically rigorous and comprehensive.
To my mind this is effectively impossible. Already we have to have separate 'biological unit' files to overcome the biologically unintuitive symmetry of our structures.
I think we would be far better separating the requirements for intuitiveness(?) and rigour. We should have a technical format - like that we are discussing - to fully describe our model in crystallographic terms, and a separate interpreted description for the biologist.
Biology students don't necessarily need to know the difference between restrained adps and the results of TLS, but they do require a consistent representation so that they can conceptually interpret disorder in a model.
Should we perhaps be working in parallel on a separate standard representation which is appropriate for biological interpretation, so that we aren't seduced into muddying the technical requirements of the PDB/mmcif format?
Good journal articles do this to a large exent:- if there is no article (and thus a non-peer-reviewed structure), or not enough detail in an article to assist a biologist in understanding the structure, then that's a problem we have to solve in other ways.
Cheers, Charlie -- Charlie Bond Professorial Fellow University of Western Australia School of Biomedical, Biomolecular and Chemical Sciences M310 35 Stirling Highway Crawley WA 6009 Australia [EMAIL PROTECTED] +61 8 6488 4406
