Dear all, On Tue, Nov 18, 2025 at 06:55:15PM +0000, Martin Moche wrote: > Are there software or online servers that given space group and cell > parameters and number of your measured reflections calculate the > "efficient resolution" assuming 100% completeness in each shell?
autoPROC [1] comes with a tool called "aP_operational_resolution" that does a slight variation of this (see also pointers by Mitch): it doesn't just use every observation to then compute that "effective" resolution, but selects e.g. those with an individual I/sig(I)>=2.0 [2]. The idea is to provide a single number for "significant" data. After all, we can always convince an integration and scaling+merging program to output numbers to whatever reciprocal space limits we decide: having a number associated with a HKL doesn't make this "data". There might be much better ways of judging the information content of a merged reflection (and we also prefer looking at likelihood values of reflections during BUSTER refinement), but ... > Perhaps a better estimate of resolution in a single number than > today's practice as: ... as a single number we find our approach quite useful. > 1. Spherical integration, XDS and DIALS, integrating reflections > that are not present > 2. Staraniso integration, having a few percent of reflections in the > highest resolution shell, making statements of resolution in a > single number impossible Indeed. It is difficult to describe all vegatables in your garden using as the only measure the concept of "radius": works for peas and oranges, pears become tricky ... and beans or cucumbers feel really neglected. Much better to use "weight" or "volume" if one is really forced to use a single number for everything. Unfortunately, we still seem to insist in various reports that everything in our garden grows ball-shaped ... I'm glad it doesn't in mine ;-) Cheers Clemens [1] https://www.globalphasing.com/autoproc/ [2] https://www.globalphasing.com/autoproc/wiki/index.cgi?OperationalResolution On Tue, Nov 18, 2025 at 01:37:36PM -0600, Mitchell Miller wrote: > Hi Martin, > > Re: Question 2: > Are you wanting to calculate something similar to what Gerard Kleywegt > called "effective resolution" > and that he attributes the term and calculation method to a 1995 personal > communication from Bart Hazes > in a couple of his papers on good refinement practices and validation from > 1997-2000. > https://www.ebi.ac.uk/pdbe/docs/EMBO/Validation_XrayStructures_Gerard.pdf - > 2000 - Acta D56, 249-265 > https://hod.greeley.org/papers/ByAuthor/Kleywegt/gmrp.html - preprint of > his 1997 Methods & Enzymology > article? > > Bart Hazes' sftools program can calculate this. See the "complete" command > were it is called the > "100% criterion" > https://www.ccp4.ac.uk/html/sftools.html#checking-data-completeness > (You could also get this 100% resolution for different I/sigI cutoffs by > first selecting only those > reflections above the desired threshold before calling the complete command > -) > > Regards, > Mitch ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
