Table 1.
Data collection and refinement statistics
| Crystal | ABH2–N1-meA:T | ABH2–N6-meA:T | ABH2–N3-meC:G |
|---|---|---|---|
| Data quality | |||
| Resolution (Å) | 20–2.0 (2.05–2.0) | 20–1.8 (1.77–1.8) | 20–2.0 (1.95–2.0) |
| Unique reflections | 29687 | 38371 | 31492 |
| Completenessa (%) | 99.9 (99.9) | 99.9 (100) | 98.3 (78.6) |
| Redundancy | 20.0 | 20.3 | 21.1 |
| <I/σ>a | 24.3 (2.6) | 32.6 (1.6) | 36.2 (2.2) |
| Crystal parameters | |||
| Space group | P6522 | P6522 | P6522 |
| Cell constants (Å) | a = 79.11 | a = 78.08 | a = 79.11 |
| b = 79.11 | b = 78.08 | b = 79.11 | |
| c = 242.27 | c = 228.71 | c = 242.30 | |
| α, β, γ (°) | α = 90 | α = 90 | α = 90 |
| β = 90 | β = 90 | β = 90 | |
| γ = 120 | γ = 120 | γ = 120 | |
| Refinement | |||
| Resolution (Å) | 20–2.0 | 20–1.77 | 20–1.95 |
| Rworkb (%) | 20.2 | 21.0 | 20.5 |
| Rfreec (%) | 23.7 | 23.6 | 23.6 |
| Model quality | |||
| R.m.s. deviation bond (Å) | 0.015 | 0.010 | 0.0107 |
| R.m.s. deviation angle (°) | 1.58 | 1.53 | 1.57 |
| Average B factor | 27.7 | 29.2 | 36.5 |
| Average B factor of Protein | 27.1 | 27.9 | 34.6 |
| Average B factor of DNA | 23.1 | 29.0 | 39.6 |
| Average B factor of water | 39.4 | 42.5 | 45.3 |
| Model content | |||
| Protein residues | 56–258 | 56–258 | 56–258 |
| Nucleotides | 26 | 26 | 26 |
| Water atoms | 197 | 222 | 179 |
| PDB accession code | 3H8O | 3H8R | 3H8X |
aValues in parentheses refer to the highest resolution bins.
bRwork = Σ |Fo – Fc|/Σ Fo, where Fo and Fc are observed and calculated structure factor amplitudes, respectively.
cRfree was calculated based on a percentage of data (5%) randomly selected and omitted through the structure refinement procedure.