Table 3.
Distances, angles, and dihedral constraints used in the modelling of Ni-HypA•UreE2. All constraints in the form mean ± 1 standard deviation
| Constrained atoms | Distance (Å) | |
|---|---|---|
| Ni(II)-His2(HypA,N) | 2.00 ± 0.05 | |
| Ni(II)-His2(HypA, Nδ) | 2.10 ± 0.05 | |
| Ni(II)-Glu3(HypA,N) | 2.00 ± 0.05 | |
| Ni(II)-Glu3(HypA,Oε1) | 2.00 ± 0.05 | |
| Ni(II)-His102(UreE,Nε) | 2.10 ± 0.05 | |
| Bonded atoms | Constrained atoms | Angle (degrees) |
| Ni(II)-His2(HypA,N) | Ni(II)-His2(N)-Met1(C) | 120 ± 10 |
| Ni(II)-His2(N)-His2(Cα) | 120 ± 10 | |
| Ni(II)-His2(HypA, Nδ) | Ni(II)-His2(Nδ)-His2(Cγ) | 120 ± 10 |
| Ni(II)-His2(Nδ)-His2(Cε) | 120 ± 10 | |
| Ni(II)-Glu3(HypA,N) | Ni(II)-Glu3(N)-His2(C) | 120 ± 10 |
| Ni(II)-Glu3(N)-Glu3(Cα) | 120 ± 10 | |
| Ni(II)-Glu3(HypA,Oε1) | Ni(II)-Glu3(Oε1)-Glu3(Cδ) | 109 ± 5 |
| Ni(II)-His102(UreE,Nε) | Ni(II)-His(Nε)-His(Cδ) | 120 ± 10 |
| Ni(II)-His(Nε)-His(Cε) | 120 ± 10 | |
| Bonded atoms | Constrained atoms | Dihedral (degrees) |
| Ni(II)-His2(HypA,N) | Ni(II)-His2(N)-Met1(C)-Met1(O) | 180 ± 10 |
| Ni(II)-His2(HypA, Nδ) | Ni(II)-His(Nδ)-His(Cε)-His(Nε) | 180 ± 10 |
| Ni(II)-His(Nδ)-His(Cγ)-His(Cδ) | 180 ± 10 | |
| Ni(II)-Glu3(HypA,N) | Ni(II)-Glu3(N)-His2(C)-His2(O) | 180 ± 10 |
| Ni(II)-His102(UreE,Nε) | Ni(II)-His(Nε)-His(Cε)-His(Nδ) | 180 ± 10 |
| Ni(II)−His(Nε)-His(Cδ)-His(Cγ) | 180 ± 10 | |