Thanks Huw and Ian for shedding light on this. This is an entry from 2010. If I remember correctly, we submitted the uniquefied mtz after truncate to the PDB, which was converted to text format (some kind of cif) by the PDB. Not sure if the final format dates from 2010, in which case mea culpa for not checking this well enough at the time and not knowing enough about mmcif standards. Or if there were later conversions/adaptations to the format that introduced these non-standard additions of 0 and o? Could it affect other entries? Ours, but also others?
Mark J van Raaij Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC calle Darwin 3 E-28049 Madrid, Spain Section Editor Acta Crystallographica F https://journals.iucr.org/f/ > On 23 Feb 2021, at 13:50, Ian Tickle <ianj...@gmail.com> wrote: > > > Hi Huw > > Yes well spotted. Wherever I+/sigI+ are missing I/sigI have been set to > zero, which means that STARANISO will ignore those reflections; however > F/sigF in those cases have been set correctly to F-/sigF-. > > In any case a zero value should not be used to indicate missing datum. Also > I notice that all the test-set flags are set to 'o' (observed). > > Thanks > > -- Ian > > > > On Mon, 22 Feb 2021 at 21:45, Huw Jenkins > <0000288da93ae744-dmarc-requ...@jiscmail.ac.uk > <mailto:0000288da93ae744-dmarc-requ...@jiscmail.ac.uk>> wrote: > Hi Gerard, > > > On 22 Feb 2021, at 19:38, Gerard Bricogne <g...@globalphasing.com > > <mailto:g...@globalphasing.com>> wrote: > > > > Did you perhaps deposit only part of the data you collected for the > > remote wavelength? For example, only one of several orientations that you > > might have collected in order to try and fill the cusp? > > data_r2xgfsf in the 2xgf-sf.cif file from the PDB contains 47650 reflections > of which 6932 have: > > I, sigI of 0.0000, 0.0000 > I(+), sigI(+) listed as missing (? ?) > I(-), sigI(-) recorded. > > 47650 - 6932 = 40718 which is the number of reflections listed as the overall > total Nref(obs) in the first table in the STARANISO logfile. 47650/47737 (the > total for Nref(all) in the same table) is 99.8% complete. > > Is it possible the count of Nref(obs) does not include these 6932 reflections > where only I(-) was recorded? > > Best regards, > > > Huw > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > <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 > <http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by > www.jiscmail.ac.uk <http://www.jiscmail.ac.uk/>, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > <https://www.jiscmail.ac.uk/policyandsecurity/> > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > <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/
