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Hi Phil, On Fri, 15 Dec 2006, Phil Evans wrote:
I agree that more information to referees is desirable, & I've often wanted to see the coordinates and the structure factors to check things. But to follow up after publication, there are still a lot of structures deposited without structure factors - why is deposition of structure factors not compulsory? And who can change things so that it becomes compulsory?
I don't work at the EBI any longer, so I can't speak for the wwPDB or the MSD group, but in my understanding the answer to your second question is that one or more of the following three interest groups would have to agree to change things to make structure factor deposition universal:
(1) Publishers: currently deposition of coordinates is required to get an ID code for publication. The journals could insist that PDB id codes quoted in the articles that they publish had to have both coordinates and structure factors deposited.
(2) Grant-awarding bodies could insist that any structures determined/deposited on their funding had to be deposited with structure factors.
(3) The "crystallographic community" (via the IUCR?) could agree that structure factors should always be deposited, and ask the wwPDB not to issue ID codes without them. This has been much debated in the past. I don't know whether any consensus is emerging.
This is not a decision that can be made unilaterally by the wwPDB of course. There is also the issue of who would check that the policy is being followed. In scenario (3) it would be the wwPDB themselves, but in the other two it is not quite so clear cut.
As for your first question, it would be interesting to hear some current views from people who don't deposit structure factors, and why they think that putting structure factors on hold (i.e. delaying their release after deposition) does not address their concerns.
Regards, Peter.
