Table 1.
Shortest atom-atom intermolecular distances between redox cofactors of Re-azurin mutants. (Only aromatic C and N atoms, as well as Re and Cu are considered. Values were averaged over the molecules comprising the asymmetric unit.)
| Distance (Å) | Re126WWCuII | Re126FWCuII | Re126WFCuII a |
|---|---|---|---|
| Re-W122' | 7.0 | 6.6 | 4.6 |
| dmp–W122' | 3.8b | 3.5c | 3.5 |
| W124–W122' | 3.3 | - | - |
| W124-W124' | 3.5–4.8d | ||
| W122-W122' | 3.7e | ||
| Cu–dmp' | 12.0f | 12.1g | 18.7 |
| Cu–Re' | 15.0 | 15.0 | 20.7 |
| Angle (°) | |||
| dmp–W122' | 15.1 – 10.6 | 23.2 | |
| W124–W122' | 84.4 – 68.1d | - | |
| W124-W124' | 4.3 – 17.6h | - |
a
Distances measured to W124’. Two interfaces are present. The shorter distances are listed. Distances between the stacked Re complexes: 9.5 Å (Re-Re’), 3.4 Å (dmp-dmp’).
b
An additional close contact (3.6 Å) exists between the indole ring and C(CH3-dmp).
c
Shortest W122’ indole-C(CH3-dmp) distance = 3.9 Å.
d
3.5/4.8 Å and 84.4/68.1° correspond to B-C/A-D interfaces.
e
T-oriented.
f
Shortest distance between Cu and C(CH3-dmp) = 12.0 Å.
g
Shortest distance between Cu and C(CH3-dmp) = 11.9 Å.
h
4.3/17.6 correspond to B-C/A-D interfaces.