Table 2.
Summary of data collection and refinement statistics
| 9°N-I/DNA/3′-AL | 9°N-I/DNA/3′-CL | 9°N-I/DNA/dA | |
|---|---|---|---|
| Data collection | |||
| Space group | I23 | I23 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 207.65, 207.65, 207.65 | 205.20, 205.20, 205.20 | 92.95, 106.77, 255.90 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 48.9–3.3 (3.4–3.3) | 40.2–3.2 (3.3–3.2) | 46.3–2.8 (2.9–2.8) |
| Rmerge | 0.0446 (0.47) | 0.0238 (0.41) | 0.0471 (0.34) |
| CC 1/2 | 0.991 (0.654) | 0.999 (0.71) | 0.994 (0.703) |
| Mean I/σ (I) | 10.71 (1.59) | 17.88 (1.96) | 9.82 (2.41) |
| Completeness (%) | 96 (98) | 100 (100) | 99 (99) |
| Redundancy | 1.9 (1.9) | 2.0 (2.0) | 2.0 (2.0) |
| Refinement | |||
| No. of reflections | 21652 (2203) | 23806 (2372) | 63198 (6240) |
| Rwork/Rfree | 0.2157/0.2778 | 0.2325/0.2902 | 0.2263/0.2758 |
| No. of atoms | 6207 | 6127 | 13390 |
| Macromolecules | 6143 | 6078 | 13170 |
| Ligands | 42 | 28 | 7 |
| Solvent | 22 | 21 | 213 |
| B-factors | 114.59 | 125.74 | 91.10 |
| Macromolecules | 114.62 | 125.64 | 91.53 |
| Ligands | 120.72 | 177.91 | 107.34 |
| Solvent | 92.20 | 86.19 | 64.02 |
| Rms deviations | |||
| Bond lengths (Å) | 0.0020 | 0.0037 | 0.0033 |
| Bond angles (°) | 1.1842 | 1.2699 | 1.2222 |
| Ramachandran statistics | |||
| Favored (%) | 91.79 | 90.33 | 97.48 |
| Allowed (%) | 8.21 | 9.67 | 2.52 |
| Outliers (%) | 0 | 0 | 0 |
| 9°N-I/DNA/dT | 9°N-I/DNA/dG | 9°N-I/DNA/dC | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | I23 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 92.09, 107.36, 255.67 | 208.08, 208.08, 208.08 | 92.76, 106.78, 258.09 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 46.4–2.8 (2.9–2.8) | 40.8–3.4 (3.5–3.4) | 46.4–2.8 (2.9–2.8) |
| Rmerge | 0.0743 (0.38) | 0.0268 (0.48) | 0.0388 (0.49) |
| CC 1/2 | 0.988 (0.632) | 0.999 (0.585) | 0.997 (0.498) |
| Mean I/σ (I) | 4.60 (1.57) | 14.20 (1.70) | 13.78 (1.71) |
| Completeness (%) | 99 (99) | 100 (100) | 99 (99) |
| Redundancy | 2.0 (1.9) | 2.0 (2.0) | 2.0 (2.0) |
| Refinement | |||
| No. of reflections | 62970 (6160) | 20707 (2046) | 63594 (6276) |
| Rwork/Rfree | 0.2328/0.2699 | 0.2539/0.2987 | 0.2162/0.2515 |
| No. of atoms | 13186 | 5922 | 13176 |
| Macromolecules | 13131 | 5878 | 12962 |
| Ligands | 7 | 14 | 63 |
| Solvent | 48 | 30 | 151 |
| B-factors | 63.02 | 157.75 | 84.26 |
| Macromolecules | 63.08 | 157.88 | 84.39 |
| Ligands | 86.26 | 185.51 | 99.99 |
| Solvent | 41.63 | 119.21 | 65.86 |
| Rms deviations | |||
| Bond lengths (Å) | 0.0066 | 0.0021 | 0.0073 |
| Bond angles (°) | 1.3396 | 1.1693 | 1.3933 |
| Ramachandran statistics | |||
| Favored (%) | 94.76 | 93.35 | 96.08 |
| Allowed (%) | 5.24 | 6.65 | 3.92 |
| Outliers (%) | 0 | 0 | 0 |
Statistics for the highest-resolution shells are shown in parentheses