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Figure 3
Ligand-bound structures of Hd1NES1NiR compared with those of AcNiR. (a) Ligand water (W1)-, (b) nitrite (NO2−)- and (c) nitric oxide (NO)-bound T2Cu of Hd1NES1NiR colored green, magenta and cyan for each monomer. The T2Cu ion is represented by a deep-blue sphere. The water molecules are represented by red spheres and the bridging water is indicated by a black arrow. Coordination to the T2Cu ion is shown by a red broken line and the interaction is shown by a black broken line. The FoFc electron density map at the 5.0σ level is shown for nitrite (NO2−) and nitric oxide (NO). The 2FoFc electron-density map at the 1.0σ level is shown for the His27, the ligand-water (W1) and the other waters (W2, W3, W). (d) The ligand water (W1)-, (e) nitrite (NO2−)- and (f) nitric oxide (NO)-bound T2Cu of the AcNiR are colored green and cyan for each monomer. The T2Cu ion is represented by a deep-blue sphere. The water molecules are represented by red spheres and the bridging water is indicated by a black arrow. Coordination to the T2Cu ion is shown by a red broken line and the interaction is shown by a black broken line. The structural coordinates for (d), (e) and (f) are from the PDB entries 6gsq and 6gto (Halsted et al., 2019BB17), and 5of8 (Horrell et al., 2018BB50), respectively.

IUCrJ
Volume 7| Part 3| May 2020| Pages 557-565
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520005230