Hi Bernhard I gave up trying to use CIF2MTZ in the STARANISO server over a year ago. 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.
The problem is that there are alternate settings in the PDB so the software just has to be able to handle them. The space group number should not be used for anything other than information, for the obvious reason that it's not unique. AFAIK all software uses either the full H-M symbol or the general equivalent positions themselves (e.g. Shel-X). >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). Cheers -- Ian On Wed, 6 Jan 2021 at 19:38, Bernhard Rupp <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" ß > > _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 ß > > 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/ > > 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&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/
