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Figure 2
Composite OMIT maps of the Asp119A binding site coordinating to fac-[Re(CO)3(H2O)2]. This figure clearly shows the close proximity of the Arg125 residue to the rhenium core. The electron-density maps are contoured as in Fig. 1[link]. FoFc density is indicated for the axial CO and H2O ligands, which are refined according to the monomer cif library. However, no electron density is apparent for the trans coordinating CO ligand. The CO has therefore been refined with zero occupancy but must be chemically present, in accordance with the current chemical understanding of fac-[M(CO)3]+ complexes as previously stated. The quasi bite angle (QBA) at Asp119A is 41 (2)° for OD2—Re3H⋯OD1. The distances to the Re atom are 2.5 (1) and 3.26 (9) Å, respectively. The coordination environment at Asp119B is similar, with bond distances as listed in Supplementary Table S4. This figure was prepared using CCP4mg (McNicholas et al., 2011BB37).

Volume 4| Part 3| May 2017| Pages 283-290
ISSN: 2052-2525