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 | Solnavägen 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/> När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI kommer att behandla dina personuppgifter. Här 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/
