Dear JPK,
the CSD holds about 8x more crystal structures than the PDB. Taking ICSD into
account as well as many non-published structures, it is probably safe to say
that the majority of structures did require 'swung out mode' - 'atypical' may
be a little a narrow view of crystallography.
At many synchrotron beamlines, that often do not provide a 2theta arm, it is
often borderline to get to the Acta Cryst C limit for publication, i.e. 0.84A
complete data.
Best,
Tim
On Wednesday, September 27, 2017 12:09:47 PM CEST Keller, Jacob wrote:
> You’ve got a point about including data, but on the other hand, I would
> assume one would (almost always) set the collection parameters so as not to
> require use of the corners. And “swung out” mode is pretty atypical, so
> would be strange to set a default for it.
> JPK
>
> From: [log in to unmask] [mailto:[log in to unmask]]
> Sent: Wednesday, September 27, 2017 2:44 AM
> To: Keller, Jacob <[log in to unmask]>; [log in to unmask]
> Subject: AW: [ccp4bb] include corners in mosflm
>
> With a detector in swing-out position, one has to include the corners. Also,
> why should one discard potential data during processing? Based on the
> statistics, one can always discard data afterwards if it is not good or too
> incomplete.
> HS
>
> Von: CCP4 bulletin board [mailto:[log in to unmask]] Im Auftrag von
> Keller, Jacob
Gesendet: Dienstag, 26. September 2017 22:14
> An: [log in to unmask]<mailto:[log in to unmask]>
> Betreff: Re: [ccp4bb] include corners in mosflm
>
> Why on earth would one want that to be the *default*? I understand that
> there may be the odd unrepeatable dataset collected too close, or there may
> be occasionally be hardward limitations, but I cannot understand how this
> would be a recurring problem….
> JPK
>
> From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
> CCP4BB
Sent: Tuesday, September 26, 2017 4:11 PM
> To: [log in to unmask]<mailto:[log in to unmask]>
> Subject: Re: [ccp4bb] include corners in mosflm
>
> Hi Ed
>
> I'm afraid not; that's one thing that can't be changed to a different
> default.
Harry
> --
> Dr Harry Powell
> Chairman of European Crystallographic Association SIG9 (Crystallographic
> Computing)
> On 26 Sep 2017, at 20:34, Edwin Pozharski
> <[log in to unmask]<mailto:[log in to unmask]>> wrote:
By default,
> iMosflm excludes corners from processing. Is there a simple way to make it
> the default to go all the way to the corner instead of detector edge? I
> could of course set the max resolution for processing to some outrageous
> value that is guaranteed to be outside of the image, but perhaps I am
> missing a more intelligent option in the gui. (I vaguely recall HKL2000
> having a Edge/Corner/Other) radiobutton).
> There is a whole separate question as to wisdom of including corners, of
> course. Yes, adding a resolution shell with robust data will improve model
> quality even if such shell is woefully incomplete. On the other hand, it's
> possible that fill-in option for missing reflections in map calculation may
> make maps more biased. A reasonable solution to this would be to use 2
> different resolution limits in refinement and map calculation - not hard to
> script for that yet I don't know if any refinement software provides such
> option natively.
Ed.
--
--
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Dr. Tim Gruene
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