Table 2 Restraints and structural refinement statistics for ten structures of RNA duplexes with Ψ.
From: Computational and NMR studies of RNA duplexes with an internal pseudouridine-adenosine base pair
Restraints statistics | ||
|---|---|---|
Duplex-GΨC 6I1W | Duplex-CΨG 6I1V | |
No. of restraints | ||
Total | 657 | 631 |
Distance restraints, excluding hydrogen bonds | 335 | 310 |
Intra-residue | 206 | 189 |
Sequential residues | 119 | 114 |
Long range | 10 | 7 |
Hydrogen bond | 54 | 54 |
Dihedral restraints | 178 | 177 |
Chirality restraints | 90 | 90 |
Structural refinement statistics | ||
Violations | ||
Average No. of violations (<0.1 Å) | 21.70 (0.48) | 10.10 (0.32) |
Average No. of violations (0.1–0.2 Å) | 2.00 (0.00) | <0.01 (0.00) |
Maximum violation (Å) | 0.12 (0.00) | 0.07 (0.00) |
Mean torsion penalty (kcal/mol) | <0.01 (0.00) | <0.01 (0.00) |
Mean distance penalty (kcal/mol) | 1.39 (0.01) | 0.17 (0.00) |
Mean deviations from idealized geometry | ||
Bonds (Å) | 0.01 (0.00) | 0.01 (0.00) |
Angles (deg) | 2.46 (0.00) | 2.45 (0.01) |
Maximum RMSD (Å) for heavy atoms | 0.20 | 0.21 |
