Re: [ccp4bb]: structure factors etc

[William Scott <wgscott@chemistry.ucsc.edu>]

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Hi Phil, Eleanor et al.

The main problem is this:  Who will do the compelling?  Currently each 
of the major journals has its own policy regarding deposition of 
coordinates, and having accidently put one to the test a couple of 
years ago while distracted with a sick baby, I can state that there is 
no apparent follow-up mechanism to check whether someone actually does 
what they say they will do.  (Maybe if someone else had caught it 
first, and complained, my experience would have been different.)

Perhaps it might therefore be more practical for us to tell the 
journals we won't referee a paper until we are provided with the data 
to do so (and perhaps also a letter signed by the authors agreeing to 
deposit the data).  In the case of MIR structures, I think at least the 
solvent-flattened phases should also be made available; perhaps even 
the initial MIR phases.  We all have learned that phases are at least 
as important as amplitudes, and MIR phases are still better quality 
control than even the best SigmaA maps.

Someone suggested Wilson plots, but these won't help much with a 3A 
structure, which presumably we are more worried about that one with 1.2 
A resolution and therefore more valid Wilson statistics.  Besides, if 
you have the Fobs, you can make your own Wilson plot.

I (perhaps regrettably) started this by trying to argue that with 
similar ideas, one could argue the need for open source code in 
crystallography.  This wasn't meant as an argument against depositing 
the data!

All the best,


Bill Scott


>
> I've not heard anyone defending the non-deposition of structure
> factors. Why then is it not compulsory?
>
> Phil
>
>
>