I know you mentioned that this was not an anomalous map, but what at
wavelength were your data collected at? Fe has a significant f" at
CuKalpha (1.54..) wavelength.
On 9/5/25 7:37 AM, Jon Cooper wrote:
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
<[email protected]> 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
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