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 [[email protected]] Envoyé : samedi 19 avril 2014 17:28 À : Alexandre OURJOUMTSEV; [email protected] 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: [email protected] Phone: 972-8-647-2220 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: CCP4 bulletin board [[email protected]] on behalf of Alexandre OURJOUMTSEV [[email protected]] Sent: Saturday, April 19, 2014 12:41 PM To: [email protected] 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 [[email protected]] de la part de Dale Tronrud [[email protected]] Envoyé : samedi 19 avril 2014 03:20 À : [email protected] 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
