Table 1.
NMR constraints and structural statistics for the O:C and O:T duplexes
| O:C duplex | O:T duplex | |
|---|---|---|
| NMR constraints | ||
| Distance constraints | 231 | 225 |
| Intraresidue | 141 | 150 |
| Interresidue | 90 | 75 |
| Dihedral angles | 102 | 102 |
| Hydrogen bonds | 62 | 62 |
| Structural statistics for final structures (kcal/mol) | ||
| Etotal | 297 ± 11 | 281 ± 13 |
| Ebond | 36 ± 1 | 36 ± 1 |
| Eangle | 370 ± 3 | 342 ± 2 |
| Eimproper | 60 ± 1 | 60 ± 1 |
| Evdw | −309 ± 3 | −311 ± 3 |
| Enoe | 17 ± 1 | 12 ± 1 |
| Ecdih | 0 ± 0 | 0 ± 0 |
| RMSD from idealized geometry | ||
| Bond length (Å) | 0.007 ± 0 | 0.007 ± 0 |
| Bond angle (°) | 1.34 ± 0.004 | 1.29 ± 0.003 |
| Impropers (°) | 0.9 ± 0.003 | 0.9 ± 0.004 |
| Number of NOE violations | ||
| d > 0.25 Å | 0 | 0 |
| 0.25 > d > 0.15 Å | 7 | 4 |
| RMSD of violation (Å) | 0.05 ± 0.001 | 0.04 ± 0.002 |
| Dihedral violation | ||
| Number of violation (>5°) | 0 | 0 |
| Pairwise RMSD for all heavy atoms (Å) | 0.81 ± 0.14 | 0.85 ± 0.10 |