Table 1 Statistical analysis of NOE-based distance constraints and dihedral angle constrains used in NMR structural calculation.
From: Structural investigation into physiological DNA phosphorothioate modification
PT-free dsDNA | [Rp, Rp]-PT dsDNA | [Sp, Sp]-PT dsDNA | |
|---|---|---|---|
Distance restraints from NOEs | |||
Total NOE | 495 | 475 | 434 |
Intra-residue | 358 | 329 | 311 |
Inter-residue | 137 | 149 | 133 |
Sequential (|i-j| = 1) | 101 | 105 | 69 |
Non-sequential (|i-j| > 1) | 36 | 44 | 43 |
Hydrogen bonds | 79 | 79 | 79 |
Structural statistics Violation (mean and SD) | |||
Distance constrain (Å) | 0.046 ± 0.0004 | 0.044 ± 0.0003 | 0.031 ± 0.0004 |
Dihedral angle constrains (°) | 1.22 ± 0.01 | 1.18 ± 0.01 | 1.30 ± 0.002 |
Deviations from idealized geometry | |||
Bond lengths (Å) | 0.002 ± 0.00002 | 0.002 ± 0.00003 | 0.002 ± 0.00004 |
Bond angles (°) | 0.74 ± 0.0004 | 0.75 ± 0.0007 | 0.73 ± 0.0001 |
Impropers (°) | 0.28 ± 0.002 | 0.26 ± 0.001 | 0.25 ± 0.003 |
Average pairwise r.m.s.d. (Å) | |||
backbone atoms | 0.08 ± 0.003 | 0.1 ± 0.004 | 0.16 ± 0.005 |
All atoms | 0.07 ± 0.003 | 0.09 ± 0.003 | 0.14 ± 0.004 |
