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Figure 4
Comparison of the electron density Fourier difference maps obtained from (a) the wavefunction and spherical neutral model; (b) the wavefunction and the refined MM [MM-ligand-Fe(III)], contour interval ±1 RMS (0.09 e Å−3); and (c) the electrostatic potential Fourier difference map obtained from the refined MM [MM-ligand-Fe(III)] and a spherical neutral model, contour interval ±0.5 RMS (0.04 Å−2). The maps are computed at 0.85 Å resolution to ensure comparability with the experimental data. Contours colour code: green – zero, blue – positive, red – negative.

IUCrJ
Volume 11| Part 5| September 2024| Pages 878-890
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524006730