Table 1.
Data collection and refinement statistics
| Crystallographic statistics | Native–Aca1 | SeMet–Aca1 | Aca1–IR2 | Native–Aca2 | SeMet–Aca2 | Aca2–DNA |
|---|---|---|---|---|---|---|
| Accession code | 7VJN | 7FA3 | 7VJM | 7VJO | 7VJP | 7VJQ |
| Data collection | ||||||
| Space group | P212121 | P212121 | P4122 | C2 | P21 | C2 |
| Cell dimensions | ||||||
| a, b, c (Å) | 45.70, 50.44, 64.92 | 45.43, 50.44, 64.74 | 42.71, 42.71, 362.37 | 96.20, 34.57, 81.30 | 39.65, 67.15, 42.60 | 129.31, 168.47, 41.49 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 124.58, 90 | 90, 106.92, 90 | 90, 90.06, 90 |
| Resolution (Å) | 40.00–1.80 (1.86–1.80)a | 40.00–1.85 (1.92–1.85) | 30.00–3.00 (3.16–3.00) | 50.00–1.23 (1.25–1.23) | 67.15–1.59 (1.68–1.59) | 40.00–2.80 (2.90–2.80) |
| Rmerge | 0.069 | 0.084 | 0.092 | 0.171 | 0.094 | 0.060 |
| I/σI | 29.4 (3.0) | 28.4 (2.7) | 20.1 (4.6) | 18.28 (2.7) | 8.8 (3.5) | 16.9 (3.0) |
| CC1/2 of the highest-resolution shell | 0.944 | 0.917 | 0.980 | 0.816 | 0.774 | 0.918 |
| Completeness (%) | 99.7 (99.4) | 99.3 (94.6) | 87.0 (85.1) | 98.9 (99.8) | 99.4 (99.7) | 95.6 (78.8) |
| Redundancy | 10.2 | 11.9 | 11.3 | 6.3 | 5.1 | 3.4 |
| Refinement | ||||||
| Resolution (Å) | 39.83–1.80 | 22.05–1.85 | 29.79–3.00 | 39.60–1.31 | 32.96–1.59 | 38.48–2.79 |
| Completeness (%) | 99.54 | 87.39b | 85.71 | 97.27b | 99.25 | 79.71b |
| No. reflections | 14,401 | 11,611 | 6470 | 51,858 | 28,304 | 17,557 |
| Rwork/Rfree (%) | 19.04/21.45 (24.00/27.88)a | 19.86/22.03 (19.79/25.61) | 19.49/25.36 (23.10/33.03) | 15.56/18.48 (20.87/22.54) | 15.20/18.80 (18.58/22.41) | 19.01/21.85 (26.52/34.00) |
| No. atoms | 1235 | 1220 | 1948 | 4212 | 2189 | 3103 |
| Protein | 1104 | 1133 | 1151 | 3739 | 1907 | 1928 |
| Ligand/Water | 131 | 87 | 473 | 282 | 74 | |
| DNA | 797 | 1101 | ||||
| B–factors | 37.23 | 27.40 | 58.40 | 20.08 | 19.53 | 55.35 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.013 | 0.008 | 0.004 | 0.007 | 0.006 | 0.003 |
| Bond angles (°) | 1.211 | 0.969 | 0.688 | 0.954 | 0.767 | 0.548 |
| Ramachandran plot | ||||||
| Outliers (%) | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Favored/allowed (%) | 100.00/0.00 | 100.00/0.00 | 96.45/3.55 | 100.0/0.00 | 99.15/0.85 | 98.73/1.27 |
a
Values in parentheses are for the highest-resolution shell. One crystal was used for each data set.