I would check the iron occupancy in case it is less than 1.0 and that your Fe has the left-shift in the PDB file otherwise it might be treated as a fluorine? Good old pdb format.
Best wishes, Jon Cooper. [email protected] Sent from Proton Mail Android -------- Original Message -------- On 05/09/2025 10:40, Catherine Back wrote: > Good morning, > > I am currently solving a structure containing four heme b molecules (res 1.7 > Å), each coordinated by two histidines. The refinement is looking good, but > the output from refinement has marked the Fe ions of each heme with positive > density (green) in the FoFc difference map - see image. Any ideas why? I used > the Monomer Library in Coot to add hemes ('HEM') in. Is it something to do > with the oxidation state of the Fe? And if so, is there anything I can do > about it? > > Best wishes, > Catherine > > Dr Catherine R. Back (she/her) > > Senior Post-doctoral Research Associate > > School of Biochemistry > > University of Bristol > > UK > > --------------------------------------------------------------- > > 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/
