This thread has evolved into two different topics. Just to
clarify:
1) There is a need for additional validation of structure factor
depositions.
My recollection is that the output of SF Check is available to
the depositor via ADIT on the RCSB site. I have found that report
to be quite helpful in checking for gross errors in my structure
factor files.
The Electron Density Server performs similar checks. It shows
that the R value for 3ftt is 6.4% with a correlation coefficient
between Fo and Fc of 0.996.
The EDS flags entries as "interesting" if the calculated R value
is more than 5% higher than the reported R value. Maybe it should
also note when the R value is more than 5% lower.
The tools for validating structure factors exist but perhaps could
be put more "in the face" of the depositor to more strongly encourage
that they be looked at.
2) It would be useful to have a central repository of raw diffraction
images.
Most of the discussion on this point is the technical difficulty of
storing this quantity of data. What has not been mentioned is the
much greater difficulty of validating these images. You may think
the images for an entry have been deposited only to find out that
the investigator's wedding photos were accidentally deposited instead.
Validating that the images correspond to the claimed structure
will be an enormous task; probably more difficult than coming up
with enough hard drives to store them all.
Dale Tronrud
Frank von Delft wrote:
> Gerard Bricogne wrote:
>> Looking forward to the archiving of the REAL data ... i.e. the
>> images.
>> Using any other form of "data" is like having to eat out of someone
>> else's
>> dirty plate!
>>
> That may be so -- but if I'm hungry now, I just pop it in the sink -- I
> don't publish a call for tenders on an industrial-scale dish-washer,
> call up the architects and engineers to redesign the room, re-lay the
> plumbing, vamp up my electricity transformer and install a new drainage
> system.
>
> Which doesn't mean the industrial-scale washer isn't necessary; but
> honestly, can't we start by just washing the plate??
>
> phx.
