Table 1. Diffraction data statistics.
Values in parentheses are for the highest resolution shell.
| Data set | cg12high | cg12ano |
|---|---|---|
| Diffraction data | ||
| Beamline | 24-ID-C, APS | 22-ID, APS |
| Detector | Pilatus 6M-F | MAR300 CCD |
| Wavelength (Å) | 0.6199 | 1.5418 |
| Space group | C2 | C2 |
| Unit-cell parameters | ||
| a (Å) | 48.48 | 48.54 |
| b (Å) | 19.55 | 19.57 |
| c (Å) | 31.22 | 31.25 |
| β (°) | 116.4 | 116.4 |
| Resolution (Å) | 0.75 (0.76–0.75) | 1.64 (1.70–1.64) |
| Reflections, total | 434398 | 32149 |
| Reflections, unique | 32210 (1525)† | 2978 (108)†/5634 (208)‡ |
| Completeness (%) | 95.1 (92.2)† | 93.4 (81.2)†/94.0 (80.9)‡ |
| Multiplicity | 13.5 (7.6)† | 10.8 (7.1)†/5.7 (3.7)‡ |
| R merge (%) | 3.1 (73.4)† | 4.2 (5.5)†/3.9 (4.9)‡ |
| 〈I/σ(I)〉 | 84.7 (2.8)† | 72.0 (55.5)†/54.4 (40.6)‡ |
| Mosaicity range (°) | 0.17–0.41 | 0.15–0.38 |
| Wilson B factor (Å2) | 6.9 | 11.4 |
| PDB code | 4ocb | |
| Refinement | ||
| Resolution (Å) | 30–0.75 | |
| No. of parameters | 3612 | |
| wR2 (%) | 32.2 | |
| R factor, F o > 4σ(F o) (%) | 11.8 | |
| No. of reflections, F o > 4σ(F o) | 27517 | |
| R factor, all reflections (%) | 12.2 | |
| Total No. of reflections | 32194 | |
| R free, F o > 4σ(F o) (%) | 12.9 | |
| No. of free reflections, F o > 4σ(F o) | 1364 | |
| R free, all reflections (%) | 13.4 | |
| Total No. of free reflections | 1601 | |
| R.m.s.d. from library targets | ||
| Bond 1–2 distances (Å) | 0.021 | |
| Angle 1–3 distances (Å) | 0.050 | |
| Asymmetric unit content | ||
| DNA nucleotides§ | 12 | |
| DNA atoms | 243 | |
| DNA atom sites, disordered | 2 × 15 | |
| Average B factor for DNA (Å2) | 9.9 | |
| Fully occupied water sites | 15 | |
| Partially occupied water sites | 65 | |
| Total occupancy of all water sites | 53.7 | |
| Average B factor of all water sites (Å2) | 19.6 | |
†
Friedel mates treated as equivalent reflections.
‡
Friedel mates treated as independent reflections.
§
Cyt1 lacks the 5′-terminal phosphate group.