TABLE 1.
Structural statistics and root mean square deviations for the 12 NMR structure conformers representing the θ subunit of DNA polymerase III in complex with ɛ186
| Parameter | Value |
|---|---|
| Structural restraints | |
| Distance restraints | |
| Meaningful NOEs | 584 |
| Intraresidue | 152 |
| Medium range, i-j ≤ 5 | 343 |
| Long range, i-j ≥ 5 | 41 |
| Dihedral angle restraints | 111 |
| Hydrogen bond restraints | 48 |
| Pseudocontact shifts | 162 |
| Statistics for structure calculations | |
| Average restraint violations | |
| NOE violation (Å) | 0.19 ± 0.05 |
| Largest φ violation (°) | 12 |
| Largest ψ violation (°) | 10 |
| Atomic RMS deviations, residues 10 to 66 | |
| Backbone (Å) | 1.03 ± 0.30 |
| All heavy atoms (Å) | 2.11 ± 0.35 |
| Ramanchandran analysis, residues 10 to 66 | |
| Residues in the most favored regions (%) | 92.8 |
| Residues in additionally allowed regions (%) | 7.2 |
| Residues in generously allowed regions (%) | 0 |
| Residues in disallowed regions (%) | 0 |
| Energetics | |
| CHARMm energy (kcal/mol) | −881 |