Table 1. Summary of Restraints and Statistics of the final 20 structures of human PIWI-like PAZ domain.
| Free Protein | RNA Complex | |
|---|---|---|
| NMR distance and dihedral constraints | ||
| Distance constraints | ||
| Total NOE | 2554 | 2497 |
| Intra-residue | 1039 | 1044 |
| Inter-residue | 1515 | 1453 |
| Sequential (|i - j| = 1) | 485 | 482 |
| Medium-range (|i - j| ≤ 5) | 379 | 354 |
| Long-range (|i - j| > 5) | 651 | 617 |
| Hydrogen bonds | 48 | 48 |
| Total dihedral angle restraints | ||
| Φ angle | 62 | 62 |
| Ψ angle | 62 | 62 |
| Ramachandran Map Analysis (%) | ||
| Most favored regions | 66 | 68.7 |
| Additional allowed regions | 32.6 | 27.5 |
| Generously allowed regions | 1.3 | 2.4 |
| Disallowed regions | 0.1 | 1.5 |
| Structure statistics | ||
| Violations (mean +/- s.d.) | ||
| Distance constraints (A) | 0.092 +/- 0.012 | 0.087 +/- 0.0095 |
| Dihedral angle constraints (°) | 1.39 +/- 0.072 | 0.95 +/- 0.101 |
| Max. dihedral angle violation (°) | 1.49 | 1.2 |
| Max. distance constraint violation (A) | 0.13 | 0.11 |
| Deviations from idealized geometry | ||
| Bond lengths (A) | 0.0075 +/- 0.00021 | 0.0063 +/- 0.000104 |
| Bond angles (°) | 0.84 +/- 0.013 | 0.76 +/- 0.018 |
| Impropers (°) | 0.71 +/- 0.025 | 0.67 +/- 0.024 |
| Average pairwise r.m.s. Deviation ** (A) | ||
| Heavy | 0.61 +/- 0.065 | 0.66 +/- 0.095 |
| Backbone | 0.24 +/- 0.057 | 0.37 +/- 0.105 |
**
The residue number ranges used for RMSD calculations are 278-364 and 380-389. Pairwise r.m.s. deviation was calculated among 20 refined structures.