Table 1.
Data collection and structure refinement statistics
| Data collection | dATP-bound | SeMet-derivative, dATP-free |
| Space group | C2221 | |
| Unit cell dimensions | ||
| a, b, c, Å | 105.68, 211.63, 104.27 | 104.17, 214.29, 102.10 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 90 |
| Wavelength, Å | 0.9793 | 0.9793 |
| Resolution, Å | 50–2.80 (2.85–2.80)* | 100–2.50 (2.54–2.50)* |
| Rsym | 12.3 (37.7) | 10. 9 (43.3) |
| I/σ(I) | 8.0 (1.7) | 11.2 (2.3) |
| Completeness, % | 96.4 (83.3) | 93.1 (91.8) |
| Redundancy | 3.8 (2.8) | 6.8 (4.1) |
| Figure of merit | ||
| SOLVE/RESOLVE | 0.34/0.65 | |
| Refinement | ||
| Resolution, Å | 45.7–2.80 | 93.8–2.50 |
| No. of reflections | 28267 | 37403 |
| Rwork/Rfree | 18.9 (28.5)/23.8 (35.3) | 18.5 (24.7)/22.9 (28.2) |
| No. of atoms | ||
| Protein/water/Mn/Mg/dATP | 7,207/128/2/1/1 | 7,202/283/2/0/0 |
| rmsd | ||
| Bond lengths, Å/angles, ° | 0.003/0.90 | 0.004/0.96 |
| Average B values, Å2 | ||
| Protein/water | 40.9/24.7 | 51.6/48.2 |
| Ramachandran plot, % | ||
| Favored/allowed/outliers | 96.3/3.0/0.7 | 95.9/3.5/0.6 |
| PDB ID code | 4Q2D | 4Q2C |
*
The numbers in parentheses are the statistics from the highest resolution shell.