Sorry, in my previous email I was oblivious to the fact that there was Fe. Iron is almost certainly oxidized. So, if you started collecting data with reduced iron, but it got oxidized during data collection, you are probably using the parametrization for the reduced rather than oxidized one in the refinement. I wonder if it is so and if going to the reduced state would make a difference. Best, N.
On Mon, Feb 22, 2021 at 12:23 PM Pavel Afonine <pafon...@gmail.com> wrote: > 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 > ######################################################################## 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/
