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. 2017 Feb 23;7(4):2471–2485. doi: 10.1021/acscatal.6b03182

Figure 4.

Figure 4

X-ray crystallographic and nuclear resonance vibrational spectroscopic (NRVS) evidence for a bridging hydride in the Nia-R state of [NiFe] hydrogenase from D. vulgaris MF. (A) The most common representation of the Nia-R state. (B) Electron density map showing the density associated with crystallographically assigned H atoms in green mesh. (C) Experimental and DFT calculated NRVS spectra at the Nia-R redox level, showing a H/D isotope-dependent band assigned to the Ni-H–Fe wag vibration of a bridging hydride (multiplied by a factor of 4 in the inset). Panel (B) reproduced with permission from ref (11). Copyright 2015 Nature Publishing Group. Panel (C) adapted with permission from ref (94). Copyright 2015 Nature Publishing Group.