Dear Boaz,
yes, sure, there is the original fortran program to run it through a command line, and there is also a GUI (python) version. I'll send it to you off-list. There are a few imperfections and a minor "bug" that we noted, and we hope to fix them next days, but the program is "operational" and you can try it.
With best wishes,
Sacha
________________________________________
De : Boaz Shaanan [[log in to unmask]]
Envoyé : samedi 19 avril 2014 17:28
À : Alexandre OURJOUMTSEV; [log in to unmask]
Objet : RE: [ccp4bb] crystallographic confusion
...
Have the criteria that you propose for determining the effective resolution been implemented in any program or crystallographic suite in way that we can read in a data set and get out the effective resolution based on your criteria?
Cheers,
Boaz
Boaz Shaanan, Ph.D.
Dept. of Life Sciences
Ben-Gurion University of the Negev
Beer-Sheva 84105
Israel
E-mail: [log in to unmask]
Phone: 972-8-647-2220 Skype: boaz.shaanan
Fax: 972-8-647-2992 or 972-8-646-1710
________________________________________
From: CCP4 bulletin board [[log in to unmask]] on behalf of Alexandre OURJOUMTSEV [[log in to unmask]]
Sent: Saturday, April 19, 2014 12:41 PM
To: [log in to unmask]
Subject: Re: [ccp4bb] crystallographic confusion
Dear Dale, dear Kay,
last year, we discussed this kind of problems (Urzhumtseva et al., 2013, Acta Cryst., D69, 1921-1934).
Our approach does not tell you where to cut your data and which reflections to accept / reject but as soon as you have your set of reflections, you calculate very formally and very strictly the "effective resolution" of ANY diffraction data set, with ANY completeness, with ANY composition of measured / missed reflections. For a complete data set, d_effective coincides with the d_high value but is different for incomplete data sets. The article contains a number of examples.
With this approach, the discussion of the completeness of the highest-resolution shell becomes irrelevant; one can simply cite the "effective resolution". I hope this can help.
With best regards,
Sacha Urzhumtsev
________________________________________
De : CCP4 bulletin board [[log in to unmask]] de la part de Dale Tronrud [[log in to unmask]]
Envoyé : samedi 19 avril 2014 03:20
À : [log in to unmask]
Objet : Re: [ccp4bb] crystallographic confusion
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
I see no problem with saying that the model was refined against every
spot on the detector that the data reduction program said was observed
(and I realize there is argument about this) but declare that the
"resolution of the model" is a number based on the traditional criteria.
Dale Tronrud
|