Hi Eleanor,
Yes, I remember those meetings, when the UK was still an EU member and Sweden
not yet (so Uppsala couldn't be formally involved) :-)
Did Victor look into this too? I remember Gert doing it. And maybe Tom
Oldfield?
Best wishes,
--Gerard
On Thu, 16 Jul 2020, Eleanor Dodson wrote:
Hmm - remember Gerard, the EU Validation initiative in the 1990s? We
analysed these effects, or at least Victor Lamsin did, and we applauded him.
Cheers Eleanor
On Thu, 16 Jul 2020 at 11:52, Clemens Vonrhein <vonrh...@globalphasing.com>
wrote:
Hi Robbie,
On Wed, Jul 15, 2020 at 07:23:15PM +0000, Robbie Joosten wrote:
At the same time if you have a a more relaxed approach to restraints
than you might find systematic deviations in bond lengths. A test
for that has been in WHAT_CHECK for decades and it actually works
surprisingly well to detect cell dimension problems.
Indeed.
That said, the problem is uncommon now.
Not so sure about that: we all rely on an accurate value of the
energy/wavelength from the instrument/beamline - and if that is off
(for whatever reasons) it will result in incorrect cell dimensions and
a systematic deviation from the various restraints.
This would even affect the best experiment done on the best crystal
... so fairly easy to spot at the refinement stage, especially if such
an energy/wavelength offset is constant over a long period of time on
a given instrument. To spot this at the data collection stage one
would hope that at some point a crystal with very pronounced ice-rings
will be looked at properly (and the fact these are not where we expect
them to should cause some head-scratching).
Cheers
Clemens
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Best wishes,
--Gerard
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Gerard J. Kleywegt
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