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Figure 5
The T2Cu sites of oxidized and reduced AcNiR determined by SF-ROX. (a) Oxidized T2Cu site with two conformations of Asp98, water W1 bound to T2Cu, and Ile257 allowing space for this water. (b) Reduced T2Cu site (SF-ROXRED). The T2Cu water ligand is lost upon reduction. Only a single Asp98 (AspCAT) conformation is present. The Ile257 side chain flips down to partially fill the space vacated by the water ligand. 2Fo − Fc electron density is contoured at the 1σ level and is shown as a grey mesh. Atoms are coloured by element, with different colour schemes used for the different chains. The T2Cu is shown as a cyan sphere and water molecules are shown as small red spheres. Metal-coordinating bonds are shown as red dotted lines. Selected hydrogen bonds are shown as black dotted lines.

IUCrJ
Volume 6| Part 4| July 2019| Pages 761-772
ISSN: 2052-2525
https://doi.org/10.1107/S2052252519008285