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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. 2FoFc 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.

Volume 6| Part 4| July 2019| Pages 761-772
ISSN: 2052-2525