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&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/
