There are good reasons for preserving frames, but most of all for the 
crystals that appeared to diffract but did not lead to a successful 
structure solution, publication, and PDB deposition. Maybe in the future 
there will be improved data processing software (for example to integrate 
non-merohedral twins) that will enable good structures to be obtained from 
such data. At the moment most such data is thrown away. However, forcing 
everyone to deposit their frames each time they deposit a structure with 
the PDB would be a thorough nuisance and major logistic hassle.

It is also a complete illusion to believe that the reviewers for Nature 
etc. would process or even look at frames, even if they could download 
them with the manuscript. 

For small molecules, many journals require an 'ORTEP plot' to be submitted 
with the paper. As older readers who have experienced Dick Harlow's 'ORTEP 
of the year' competition at ACA Meetings will remember, even a viewer 
with little experience of small-molecule crystallography can see from the 
ORTEP plot within seconds if something is seriously wrong, and many 
non-crystallographic referees for e.g. the journal Inorganic Chemistry 
can even make a good guess as to what is wrong (e.g wrong element assigned 
to an atom). It would be nice if we could find something similar for 
macromolecules that the author would have to submit with the paper. One 
immediate bonus is that the authors would look at it carefully 
themselves before submitting, which could lead to an improvement of the 
quality of structures being submitted. My suggestion is that the wwPDB 
might provide say a one-page diagnostic summary when they allocate each 
PDB ID that could be used for this purpose.

A good first pass at this would be the output that the MolProbity server 
http://molprobity.biochem.duke.edu/ sends when is given a PDB file. It 
starts with a few lines of summary in which bad things are marked red 
and the structure is assigned to a pecentile: a percentile of 6% means 
that 93% of the sturcture in the PDB with a similar resolution are 
'better' and 5% are 'worse'. This summary can be understood with very 
little crystallographic background and a similar summary can 
of course be produced for NMR structures. The summary is followed by 
diagnostics for each residue, normally if the summary looks good it 
would not be necessary for the editor or referee to look at the rest.

Although this server was intended to help us to improve our structures 
rather than detect manipulated or fabricated data, I asked it for a 
report on 2HR0 to see what it would do (probably many other people were 
trying to do exactly the same, the server was slower than usual). 
Although the structure got poor marks on most tests, MolProbity 
generously assigned it overall to the 6th pecentile, I suppose that 
this is about par for structures submitted to Nature (!). However there 
was one feature that was unlike anything I have ever seen before 
although I have fed the MolProbity server with some pretty ropey PDB 
files in the past: EVERY residue, including EVERY WATER molecule, made 
either at least one bad contact or was a Ramachandran outlier or was a 
rotamer outlier (or more than one of these). This surely would ring 
all the alarm bells!

So I would suggest that the wwPDB could coordinate, with the help of the 
validation experts, software to produce a short summary report that 
would be automatically provided in the same email that allocates the PDB 
ID. This email could make the strong recommendation that the report file 
be submitted with the publication, and maybe in the fullness of time 
even the Editors of high profile journals would require this report for 
the referees (or even read it themselves!). To gain acceptance for such 
a procedure the report would have to be short and comprehensible to 
non-crystallographers; the MolProbity summary is an excellent first 
pass in this respect, but (partially with a view to detecting 
manipulation of the data) a couple of tests could be added based on the 
data statistics as reported in the PDB file or even better the 
reflection data if submitted). Most of the necessary software already 
exists, much of it produced by regular readers of this bb, it just needs 
to be adapted so that the results can be digested by referees and 
editors with little or no crystallographic experience. And most important, 
a PDB ID should always be released only in combination with such a 
summary.

George     

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582