Dear Martin, to me, this sounds like you complain that e.g. XDS or DIALS impose a spherical resolution cutoff on your data, but you want a more sensible way? Well, that would be asking too much from them. If the anisotropic diffraction limits were known _before_ doing the experiment, these programs would offer a way to more specifically select the reflections that should be integrated and scaled.
However, the task of data processing programs is to give good estimates of intensities and sigmas of _all reflections that were collected_. There is nothing wrong with using a generous high-resolution spherical cutoff in data processing, because otherwise there is too little data to analyse the anisotropicity in downstream programs like StarAniso. The task of such a downstream program is to cut the data accordingly, and present the statistics. And StarAniso, as you noted, has different ways to represent the statistics. Best wishes, Kay On Tue, 18 Nov 2025 18:55:15 +0000, Martin Moche <[email protected]> wrote: >Dear colleagues, > >Question 1: > >Is there already a way? or possible to add a second option in how AIMLESS? >divide reflections into 20 bins where the second option is to put an equal >number of reflections in each bin (like STARANISO does). > >I like to use REFMAC5 for refinement, and STARANISO for data processing, but >the way the reflections are divided into bins in AIMLESS make REFMAC5 >refinement after STARANISO data processing, less compatible. > >As we all know STARANISO selects the best ellipse, instead of sphere, when >integrating reflections. > >In my experience this is good because > > > 1. Crystals generally diffract better in some directions than others > 2. The electron density maps look better after STARANISO elliptical data > truncation, as compared to spherical data truncation in XDS, XDSAPP3, DIALS > etc. so it becomes easier and faster to build a model and refine a structure. > >To my understanding AIMLESS assumes 100 % completeness when creating its 20 >bins, and elliptically truncated data has extremely low completeness in the >highest resolution shells, so Table 1 is looking very odd with extremely low >completeness in the highest resolution shell when using REFMAC5 after >STARANISO. > >Question 2: > >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? > >Perhaps a better estimate of resolution in a single number than today's >practice as: > > > 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 > >Best regards, >Martin > >Head of Macromolecular X-ray Crystallography<https://ki.se/en/mbb/psf-mx> | >Protein Science Facility<https://ki.se/en/mbb/protein-science-facility> >Medical Biochemistry and >Biophysics<https://ki.se/en/mbb/department-of-medical-biochemistry-and-biophysics> >171 65 Solna | Solnav�gen 9 >+46 8 524 868 43 | +46 73 322 93 27 >[email protected]<mailto:[email protected]> | ki.se<https://ki.se/> >______________________________________ >[cid:[email protected]]<https://ki.se/psf>[cid:[email protected]]<https://gu.se/pps> > [cid:[email protected]] <https://ki.se/> > > > > > >N�r du skickar e-post till Karolinska Institutet (KI) inneb�r detta att KI >kommer att behandla dina personuppgifter. H�r finns information om hur KI >behandlar personuppgifter<https://ki.se/om-ki/integritetsskyddspolicy>. > > >Sending email to Karolinska Institutet (KI) will result in KI processing your >personal data. You can read more about KI's processing of personal data >here<https://staff.ki.se/data-protection-policy>. > >######################################################################## > >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/ > ######################################################################## 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/
