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: herman.schreu...@sanofi.com [mailto:herman.schreu...@sanofi.com] > Sent: Wednesday, September 27, 2017 2:44 AM > To: Keller, Jacob <kell...@janelia.hhmi.org>; CCP4BB@JISCMAIL.AC.UK > 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:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von > Keller, Jacob Gesendet: Dienstag, 26. September 2017 22:14 > An: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> > 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:CCP4BB@JISCMAIL.AC.UK] On Behalf Of > CCP4BB Sent: Tuesday, September 26, 2017 4:11 PM > To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> > 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 > <pozharsk...@gmail.com<mailto:pozharsk...@gmail.com>> 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. -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/104 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
signature.asc
Description: This is a digitally signed message part.
