> These can be visualized by reciprocal space reconstructions from the detector images, such as available in EVAL.
Yes, this is where the data collection intelligence should kick in. If it can be detected, it can be
addressed already during data processing. But as long as we index away all modulations and
superlattices, it is not going to happen.
> Therefore, we reiterate that raw diffraction data should be stored and the dois cited in publications and the PDB depositions.
The noble cause of image archiving will succeed eventually. But in the meantime, submitting unmerged intensities for analysis is no additional effort over submitting merged SFs. Think PDB_REPROC.
Ultimately, spin this further: Screw also the images, cryo-preserve the crystal (also better detectors, not just methods, will become available).
Cheers, BR
Best wishes,
Loes and John
See Kroon Batenburg et al 2017 IUCrJ and Helliwell et al IUCrJ 2017.
On Mon, Jun 4, 2018 at 10:39 AM, Bernhard Rupp <[log in to unmask] <mailto:[log in to unmask]> > wrote:
The point is that *once you have a 3D representation of the RL*, you
can map whatever RS metric you like on that presentation and articulate
its effect on real space. In case of resolution measures this is straight forward;
where it becomes interesting is at other atrocities and mutilations of the
data, some of which Gerard has already mentioned.
Ultimately, once you have classified and ranked the defects of data
collection, you can look for them proactively and take corrective measures
already in the data collection process. To some degree the automated
collection and processing programs do that (e.g. exposure) but there are
significant deficiencies that are stated posterior but not addressed in the process
(e.g. optimal detector positions, orientations).
Best, BR
From: Alexandre Ourjoumtsev <[log in to unmask] <mailto:[log in to unmask]> >
Sent: Monday, June 4, 2018 10:07
To: Gerard Bricogne <[log in to unmask] <mailto:[log in to unmask]> >; [log in to unmask] <mailto:[log in to unmask]>
Cc: [log in to unmask] <mailto:[log in to unmask]>
Subject: Re: [ccp4bb] Table 1 successor in 3D?
Dear Bernhard and Gerard,
congratulations for nice results that both you (and Gerard team) have been contributed and published !
Just a nice occasion to remind (and slightly correct Bernhard's message in that article) that the 'efficient resolution' that we suggested (2013) is NOT a single global number but exactly what Bernhard is saying : this number may vary, and sometimes drastically, from one direction to another, and our program gives the minimal - maximal - mean values as well as a histogram of its distribution and a list of major outliers (see some examples in Urzhumtseva et al., 2013, Acta Cryst D69, 1921-1934, and especially in J. Appl.Cryst., 48, 589-597 ). Obviously, full 3D-STARANISO-views of various data quality metrics are much more spectacular !
Best regards,
Sacha Urzhumtsev
----- Le 1 Juin 18, à 18:30, Gerard Bricogne <[log in to unmask] <mailto:[log in to unmask]> > a écrit :
Dear all,
Bernhard Rupp has just published a "Perspective" article in
Structure, accessible in electronic form at
https://www.cell.com/structure/fulltext/S0969-2126(18)30138-2
in which part of his general argument revolves around an example
(given as Figure 1) that he produced by means of the STARANISO server
at
http://staraniso.globalphasing.org/ .
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Professor John R Helliwell DSc
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