Hi, Back in 2018 we assessed all neutron diffraction depositions, which we summarized here:
https://journals.iucr.org/d/issues/2018/08/00/mn5114/index.html We saw plenty of oddities, including ambiguity X-ray and Neutron data. I’m not sure if this is still relevant today, but you may also want to be cautious about: - labels. There were a few cases of mislabeling amplitudes vs intensities; - protonation modes (all H, all D, exchangeable H/D, all H or D with targeted exchange, etc.). Pavel On Mon, Feb 24, 2025 at 8:17 AM Hekstra, Doeke Romke < doeke_heks...@harvard.edu> wrote: > Hi, > > > > Maybe a dumb question. When looking at some PDB entries based on joint > X-ray and neutron refinement (e.g., 5A93, 7UCR), we’re confused about what > is stored in the PDB-provided sfCIF files and/or how to tell the neutron > diffraction from X-ray diffraction data. > > > > For example, for 5A93 I’d infer the sfCIF contains neutron data based on > the resolution limit, but I don’t recognize any flag telling me more. > > > > Thank you, > > Doeke > > > > ===== > > > > Doeke Hekstra > > Associate Professor of Molecular & Cellular Biology, and of Applied > Physics (SEAS), > > Director of Undergraduate Studies, Chemical and Physical Biology > > Center for Systems Biology, Harvard University > > 52 Oxford Street, NW311 > > Cambridge, MA 02138 > > Office: 617-496-4740 > > Admin: 617-495-5651 (Lin Song) > > > > > > > > > > > > ------------------------------ > > 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/
