Thanks Fellows,
> I agree with Marcin that his GEMMI program is the way to go. It does > everything you need and Marcin is very quick to respond to any issues. Yes, found it also in the windows distribution will try > From your description the axes in the SG symbol have been permuted but the > cell axes remain in the original order? If so that's plainly a bug which > should be fixed (or CIF2MTZ put in retirement). Bug. No swap of indices -> chaos if you run Refmac thereafter. Will retire cif2mtz in my hacks. Robbie suggested eliminating the SG number in the CIF as a workaround. Many thx, BR On Wed, 6 Jan 2021 at 19:38, Bernhard Rupp <hofkristall...@gmail.com <mailto:hofkristall...@gmail.com> > wrote: Dear Developers, running cif2mtz in ccp4i (or from the console) in the case of non-standard settings of space group 18 (which should be discouraged, to phrase it mildly) on the mmcif from the PDB _symmetry.space_group_name_H-M "P 21 2 21" <-- _symmetry.Int_Tables_number 18 # leads to a problem because the resulting mtz file has the standard 18 symbol Type Merged MTZ Space group P 21 21 2 <-- Space group confidence X (confidence flag is not set) Cell 88.578 44.416 71.564 90 90 90 Not sure if this is a loss of information when generating the mmcif upon submission, or the SG is retrieved solely by SG number not symbol (the latter can give rise to a few more such situations). Best, BR ------------------------------------------------------ Bernhard Rupp <http://www.hofkristallamt.org/> http://www.hofkristallamt.org/ <mailto:b...@hofkristallamt.org> b...@hofkristallamt.org +1 925 209 7429 +43 676 571 0536 ------------------------------------------------------ Many plausible ideas vanish at the presence of thought ------------------------------------------------------ _____ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> &A=1 _____ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> &A=1 ######################################################################## 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/
