Hello together, it's been a while since I last used refmac5, and even longer since I deposited my latest PDB file. A colleague deposited a structure and found H-atoms with zero occupancy in the mmCIF. Irrespective how the occupancy got to zero: does the mmCIF created by refmac5 for deposition include H-atoms by default? If I remember correctly, refmac5 would of could include H-atoms during refinement, but it did not output H-atoms (which I believe is the better option over writing them out).
Thanks a lot for the update! Best, Tim -- -- Tim Gruene Head of the Core Facility Crystal Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 https://ccsa.univie.ac.at GPG Key ID = A46BEE1A ######################################################################## 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/
pgpxfXAwdB5Hd.pgp
Description: OpenPGP digital signature
