Table 1.
Structural Statistics
| Structural Constraints | ||
|---|---|---|
| Sequential NOEs | 331 | |
| Medium-range NOEs (2 ≤ |i-j| ≤ 4) | 91 | |
| Long-range NOEs (|i-j| > 4) | 353 | |
| Hydrogen bonds | 38 | |
| Torsion (φ) angles | 49 | |
| Torsion (χ1) angles | 28 | |
| Theoreticala | 14 | |
| Total | 904 | |
| Characteristics | Ensemble of 20 Structures | Minimized Mean Structure |
| The rms deviation from constraints | ||
| NOEs and hydrogen bonds (Å) | 0.001 ± 0.0004 | 0.001 |
| Torsion angles (°) | 0.013 ± 0.009 | 0.007 |
| van der Waals energy (kcal/mol)b | 14.6 ± 0.2 | 14.600 |
| The rms deviation from the ideal geometry | ||
| Bond lengths (Å) | 0.0008 ± 0.00002 | 0.0007 |
| Bond angles (°) | 0.279 ± 0.001 | 0.2760 |
| Improper angles (°) | 0.094 ± 0.002 | 0.0840 |
| Average rms deviation from the unminimized mean structure (Å)c | ||
| N, Cα, C | 0.48 ± 0.08 | |
| All heavy atoms | 0.95 ± 0.09 | |
| Ramachandran plot | ||
| Most favored region (%) | 76.5 | 75.9 |
| Additionally allowed region (%) | 22.4 | 24.1 |
| Generously allowed region (%) | 1.1 | 0.0 |
| Disallowed region (%) | 0.0 | 0.0 |
a
Distance, angle, and plane restraints applied for Zn2+ ions and coordinating atoms (see Methods).
b
Values calculated with the force field for NMR structure determination in the CNS package.
c
Values calculated with Tyr412–Val422, Asn425–Asp451, and Lys453–His465.