TABLE 1.
Structural statistics for 20 lowest energy sRbx112–108 structures
| Completeness of resonance assignments (residues (Asp-40–His-108) | |
| Backbone (N, CA, C)a | (202/207), 97.6% |
| Side chain (C, H) | (549/654), 83.9% |
| HN | (67/68), 98.5% |
| HA | (71/71), 100.0% |
| HB | (109/118), 92.4% |
| Experimental restraints | |
| NOE-derived distances | 1305 |
| Short (|i − j| = 1) | 647 |
| Medium (2 < |i − j| <5) | 271 |
| Long (5< |i − j|) | 387 |
| Distance restraints per residue | 19.2 |
| Zinc restraints | 26 |
| Dihedral angle restraints (ϕ/ψ)b | 51 |
| H-bond restraintsc | 20 |
| Violations (per structure) | |
| NOE violations >0.5 Å | 0.4 |
| Dihedral constraint violations >2.0 Å | 0 |
| Ramachandran statistics (%)d | |
| Most favored | 84.0% |
| Additionally allowed | 14.8% |
| Generously allowed | 1.2% |
| Disallowed | 0.0% |
| Root mean square deviations to mean structure (Å) | |
| Structured regions (41–58, 70–73, 77–96) | |
| Backbone | |
| Full (40–108) | 0.48 ± 0.08 Å |
| Residues (40–58) | 0.31 ± 0.06 Å |
| Residues (70–73) | 0.05 ± 0.03 Å |
| Residues (77–96) | 0.15 ± 0.03 Å |
| Structured regions (40–58, 70–73, 77–96) | 0.30 ± 0.04 Å |
| Heavy atom, full (40–108) | 0.94 ± 0.08 Å |
a Excluding backbone hydrogens.
b ψ/ψ dihedral restraints determined using TALOS+.
c Determined from 15N-labeled HSQC H2O/D2O exchange.
d Procheck derived Ramachandran statistics including the unstructured N-terminus of sRbx12–108.