X-ray crystallography data collection and refinement statistics
| Data collection | I (752-753, VV) | II (981-982, CpG) |
| Spacegroup | P61 | P61 |
| Unit cell (a, b, c) (Å) | 79.12, 79.12, 224.04 | 77.92, 77.92, 224.39 |
| (α, β, γ) (°) | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.00 | 1.00 |
| Resolution (last shell) (Å) | 50–2.80 (2.85–2.80) | 50–3.10 (3.15–3.10) |
| No of reflections (total/unique) | 154198/19330 | 138765/13817 |
| Completeness (last shell) (%) | 99.4 (96.6)a | 99.0 (85.6)a |
| I/s(I) (last shell) | 14.49 (1.97)a | 16.10 (1.97)a |
| Rmerge (last shell) (%)b | 10.7 (60.7)a | 14.0 (65.3)a |
| Refinement | ||
| Number of protein atoms | 3,267 | 3274 |
| No. of DNA base pairs | 22 | 22 |
| No. of solvent/hetero-atoms | 75 | 61 |
| Rmsd bond lengths (Å) | 0.007 | 0.008 |
| Rmsd bond angles (°) | 0.982 | 0.975 |
| Rwork (%)c | 19.6 | 19.1 |
| Rfree (%)d | 23.8 | 23.1 |
| Ramachandran plot favored/disallowed (%)e | 95.7/0 | 95.7/0 |
| PDB accession code | 3S59 | 3S58 |
| Data collection | I (752-753, VV) | II (981-982, CpG) |
| Spacegroup | P61 | P61 |
| Unit cell (a, b, c) (Å) | 79.12, 79.12, 224.04 | 77.92, 77.92, 224.39 |
| (α, β, γ) (°) | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.00 | 1.00 |
| Resolution (last shell) (Å) | 50–2.80 (2.85–2.80) | 50–3.10 (3.15–3.10) |
| No of reflections (total/unique) | 154198/19330 | 138765/13817 |
| Completeness (last shell) (%) | 99.4 (96.6)a | 99.0 (85.6)a |
| I/s(I) (last shell) | 14.49 (1.97)a | 16.10 (1.97)a |
| Rmerge (last shell) (%)b | 10.7 (60.7)a | 14.0 (65.3)a |
| Refinement | ||
| Number of protein atoms | 3,267 | 3274 |
| No. of DNA base pairs | 22 | 22 |
| No. of solvent/hetero-atoms | 75 | 61 |
| Rmsd bond lengths (Å) | 0.007 | 0.008 |
| Rmsd bond angles (°) | 0.982 | 0.975 |
| Rwork (%)c | 19.6 | 19.1 |
| Rfree (%)d | 23.8 | 23.1 |
| Ramachandran plot favored/disallowed (%)e | 95.7/0 | 95.7/0 |
| PDB accession code | 3S59 | 3S58 |
Asterisked numbers correspond to the last resolution shell.
Rmerge = ∑h ∑i |Ii(h) -<I(h)> | / ∑h∑i Ii(h), where Ii(h) and <I(h)> are the ith and mean measurement of the intensity of reflection h.
Rwork = ∑h||Fobs (h)|-|Fcalc (h)|| / ∑h|Fobs (h)|, where Fobs (h) and F calc (h) are the observed and calculated structure factors, respectively. No I/⌠ cutoff was applied.
Rfree is the R value obtained for a test set of reflections consisting of a randomly selected 5% subset of the data set excluded from refinement.
Values from Molprobity server (http://molprobity.biochem.duke.edu/).