Table 2.
Crystallographic data and refinement statistics
| [Δ19ω2]2-(→→)≡(→→) | [Δ19ω2]2-(→←)≡(→←) | [Δ19ω2]2-(→→)≡(→→) A9–T6′ replaced by G9–C6′ | |
|---|---|---|---|
| Space group | C2 | P21 | C2 |
| Unit cell parameters (Å) | 44.6, 75.0, 219.4 | 76.0, 42.5, 103.7 | 44.6, 76.1, 220.0 |
| β (°) | β = 108.8 | β = 107.16 | β = 109.3 |
| Resolution range (Å) | 30.0–2.45 | 30.0–2.6 | 30.0–2.9 |
| Observed reflections | 83 105 | 46 759 | 38 486 |
| Unique reflections | 25 244 | 18 516 | 14 113 |
| Completeness (%)a | 97.4 (81.7) | 92.8 (72.2) | 88.7 (72.1) |
| 〈I/σ(I)〉a | 12.7 (3.0) | 11.7 (3.1) | 12.1 (2.5) |
| Rsym (%)a,b | 6.4 (38) | 11.3 (29) | 10.3 (37) |
| Refinement statistics | |||
| Total atoms | 3189 | 2609 | 3134 |
| Solvent atoms | 72 | 51 | 32 |
| Rwork (%) | 22.7 | 22.5 | 24.3 |
| Rfree (%) | 26.0 | 25.9 | 27.4 |
| Root mean square deviationsc | |||
| Bond lengths (Å) | 0.011 | 0.009 | 0.014 |
| Bond angles (°) | 1.4 | 1.1 | 1.5 |
| B factors (Å2) | 1.6 | 1.7 | 1.6 |
| B factorsd | |||
| Δ19ω A, B, A′, B′ (Å2) | 41.6, 43.2, 44.8, 40.2 | 30.8, 32.3, 33.0, 36.4 | 38.0, 39.7, 37.6, 43.5 |
| [Δ19ω2]2-bound DNA (Å2) | 44.1, 41.9 | 34.9, 34.6 | 41.4, 38.2 |
| Free DNA (Å2) | 75.8, 82.0 | Free DNA incomplete | 65.8, 85.3 |
aValues in parentheses refer to the outer resolution shell.
b, where Ihkl is the observed intensity and <I> is the average intensity obtained from multiple observations of symmetry-related reflections.
cComputed with PROCHECK.
dAverage B factors calculated for all atoms in each chain.