Figure 14.

The overlap of the electron density map that was reconstructed from the oxidized Tt ba₃ X-ray crystal structure 3S8G¹⁴ data file with our calculated resting O state DNC structures, in which a water molecule resides in different locations between the Fe_a3³⁺ and Cu_B²⁺ sites with very similar energies. Reprinted from Figure 7 of Ref 60, https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c00724, copyright © 2020 American Chemical Society (further permissions for reusing this figure should be directed to the ACS).