Dear CCP4 people, Refining a 1.7 Angstroem structure with REFMAC (CCP4i2) using hydrogens during refinements by generating riding hydrogens I obtain a PDB file that does not contain H atoms. However, the corresponding mmcif file that I should use for deposition contains their coordinates and give them either full or zero occupancy. Do you know how I can safely delete H atoms from the mmcif file prior deposition? Would this affect Rwork and Rfree calculated upon validation on the wwPDB?
Thanks in advance, Luca Mazzei Luca Mazzei - PhD Laboratory of Bioinorganic Chemistry Department of Pharmacy and Biotechnology (FaBiT) Alma Mater Studiorum - University of Bologna Viale Giuseppe Fanin, 40 - 40127, Bologna - Italy Tel: +39 0512096235 ######################################################################## 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/
