Table 1.
Restraints and structural statistics for AcrIIA4.
| Experimental restraints | <SA>* |
|---|---|
| Nonredundant NOEs | 1504 |
| Dihedral angles, ϕ/ψ/χ | 71/71/19 |
| Hydrogen bonds | 38 |
| Residual dipolar coupling, 1DNH | 79 |
| Total number of restraints | 1782 (20.5 per residue) |
| rms deviation from experimental restraints | |
| Distances (Å) (1504) | 0.029 ± 0.001 |
| Torsion angles (°) (161) | 0.90 ± 0.10 |
| Residual dipolar coupling R-factor (%)† | |
| 1DNH (%) (79) | 1.8 ± 0.2 |
| rms deviation from idealized covalent geometry | |
| Bonds (Å) | 0.002 ± 0 |
| Angles (°) | 0.47 ± 0.01 |
| Impropers (°) | 0.42 ± 0.01 |
| Coordinate precision (Å)*‡ | |
| Backbone | 0.61 ± 0.11 |
| Heavy atoms | 1.38 ± 0.09 |
| Ramachandran statistics (%)ठ| |
| Most favorable regions | 91.2 ± 1.1 |
| Allowed regions | 8.8 ± 1.1 |
*For the ensemble of the final 20 simulated annealing structures.
†The magnitudes of the axial and rhombic components of the alignment tensor were 7.3 Hz and 0.35, respectively.
‡Regions with secondary structures (residues 2–13, 16–19, 29–33, 40–44, 50–59, and 68–85).
§Calculated using the program PROCHECK39.