Dear Bernhard, CCP4 has an alternative command-line tool for this; less tested but happens to preserve P 21 2 21: gemmi cif2mtz input.cif output.mtz
Marcin On Wed, 6 Jan 2021 at 20:39, 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/
