Hi, as others pointed out electron rich elements tend to amplify imperfections visible in Fo-Fc maps. Consider: - refining occupancy of Fe, the site may be partially occupied; - refining f' and f'' if data are anomalous; - surrounding histidines may 'see' this Fe as a nonbonded interaction and thus repulsion terms may kick in and push Fe from its position. Try defining weak coordination bonds between Fe and respective nitrogens; - refining anisotropic ADP of Fe only.
Good luck! Pavel On Mon, Feb 22, 2021 at 7:27 AM Patrick Needham <needh...@miamioh.edu> wrote: > > ------------------------------ > > 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/
