Table 1.
The hfi and nqi parameters of exchangeable 17O nuclei in the vicinity of Mo(V) center of hpH SOEs, as determined by ESEEM measurements in this work. For equatorial 17O the sign of aiso is taken negative based on the DFT calculation results shown in Fig. 10. Correspondingly, the signs of the anisotropic hfi components for the equatorial 17O are also opposite to those in the text
| Type of 17O (enzyme) | aiso/MHz | (T11,T22,T33)/MHz | (ψh,θh,ϕh) | e2Qq/h/MHz | η | (ψq,θq,ϕq) |
|---|---|---|---|---|---|---|
| oxo-17O (wt cSO) | 6.3 ± 0.1 | (2.4, 1, −3.4) ± (0.1, 0.1, 0.2) | (55°, 20°, 310°) ± (10°, 5°, 10°) | 1.6 ± 0.1 | 0.9 ± 0.1 | (65°, 25°, −5°) ± (10°, 5°, 10°) |
| Equatorial 17O (wt cSO) | −37 | (−2.5, −2.5, 5) | ~ (0°, 0°, 0°) | — | — | — |
| Equatorial 17O (wt SDH) | −37 | (−2.5, −2.5, 5) | ~ (0°, 0°, 0°) | — | — | — |
| Equatorial 17O (Y236F SDH) | −39 | (−2.5, −2.5, 5) | ~ (0°, 0°, 0°) | — | — | — |
| Weakly coupled 17O (wt cSO) | 4 | |Tii| ≤0.5 | — | — | — | — |
| Weakly coupled 17O (wt SDH) | 3 | |Tii| ≤ 0.5 | — | — | — | — |