Table 1 Representative EXAFS fits for mono-Zn(II)-GOB-18, mono-Zn(II)-Sfh-I and bi-Zn(II)-BcII
Reaction mixture | Predominant species* | Model | Zn−O | Zn−N | Zn−S | Zn−C CO2− | Zn−His | Zn−Zn |
|---|---|---|---|---|---|---|---|---|
Mono-Zn(II)-GOB-18 resting; Fit Zn-219 | E | 4N (2 His) | 2.01 (7.4) | 2.01 (7.4) | 3.16 (20) | |||
3.36 (4.6) | ||||||||
3.73 (16) | ||||||||
4.44 (22) | ||||||||
Mono-Zn(II)-GOB-18 10 ms; Fit S.4a-1 | ES | 5 N/O | 2.07 (6.4) | 2.07 (6.4) | ||||
Mono-Zn(II)-GOB-18 hydrolysed imipenem; Fit S.4b-1 | EP | 5 N/O | 2.08 (9.2) | 2.08 (9.2) | ||||
Mono-Zn(II)-Sfh-I resting; Fit S.11a-3 | E | 3 N/O (1 His) + 1S | 2.02 (4.8) | 2.02 (4.8) | 2.29 (3.5) | 2.82 (11) | ||
3.19 (0.1) | ||||||||
4.11 (17) | ||||||||
4.47 (12) | ||||||||
Mono-Zn(II)-Sfh-I 10 ms; Fit S.11b-3 | ES | 3 N/O (1 His) + 1S | 2.02 (2.3) | 2.02 (2.3) | 2.29 (3.0) | 2.84 (11) | ||
3.61 (0.1) | ||||||||
4.26 (2.1) | ||||||||
4.37 (1.1) | ||||||||
Mono-Zn(II)-Sfh-I hydrolysed imipenem; Fit S.11c-3 | EP | 3 N/O (1 His) + 1S | 2.02 (3.1) | 2.02 (3.1) | 2.29 (4.3) | 2.82 (6.8) | ||
3.17 (0.1) | ||||||||
4.08 (14) | ||||||||
4.47 (14) | ||||||||
Bi-Zn(II)-BcII resting38 | E | 4 N/O (2 His) + 0.5S + Zn–Zn | 2.03 (6.3) | 2.03 (6.3) | 2.27 (2.6) | 2.90 (3.1) | 3.42 (8.3) | |
3.18 (5.8) | ||||||||
4.08 (11) | ||||||||
4.43 (15) | ||||||||
Bi-Zn(II)-BcII 10 ms; Fit S.18a-6 | EI | 2N (2 His) + 2.5O + 0.5S + Zn–Zn | 1.97 (3.2) | 1.97 (3.2) | 2.3 (3.3) | 2.91 (4.9) | 3.82 (5.3) | |
2.13 (6.2) | 2.13 (6.2) | 3.13 (1.2) | ||||||
4.20 (13) | ||||||||
4.43 (16) | ||||||||
Bi-Zn(II)-BcII hydrolysed imipenem; Fit S.18b-5 | EP | 4 N/O (2 His) + 0.5S + 0.5C + Zn–Zn | 2.02 (6.0) | 2.30 (6.0) | 2.30 (7.3) | 2.94 (3.3) | 3.51 (8.1) | |
3.13 (0.9) | ||||||||
4.17 (14) | ||||||||
4.44 (21) |
