Table 1. Data collection and refinement statistics.
| Crystal data | ||
| Space group | I4 | I4 |
| Unit cell, Å | a = 93.9 | a = 88.5 |
| c = 77.7 | c = 79.9 | |
| X-ray data collection statistics | ||
| Wavelength, Å | 1.11 | 1.11 |
| Resolution, Å | 60-2.3 | 60-1.68 |
| Total reflections | 96,055 | 322,170 |
| Unique reflections | 15,512 | 34,033 |
| Redundancy (last shell) | 2.1 | 18.6 (7.9) |
| Completeness (last shell), % | 95.4 (86.0) | 96.8 (83.2) |
| Rsym, % | 8.7 | 7.7 |
| I/σ (last shell) | 13 (2.0) | 26.1 (3.3) |
| Crystallographic refinement statistics | ||
| Resolution, Å | 40-2.3 | 40-1.68 |
| Reflections in working set | 14,387 | 34,031 |
| Reflections in test set (5.0%) | 1,440 (10%) | 1,665 (5%) |
| Rcryst, % | 18.8% | 18.4% |
| Rfree, % | 22.6% | 19.3% |
| RMSD bonds, Å | 0.007 | 0.008 |
| RMSD angles, ° | 1.06 | 1.11 |
| Average B factors, Å2 | 56.6 | 17.1 |
RMSD is the rms deviation from ideal geometry. Rsym = ΣhklΣi | Ilhkl,i 〈|hkl,i| 〉|I ΣhklΣiI| | |hkl,i| |, where 〈|hkl,i| 〉 is the average intensity of the multiple hkl observations for symmetry-related reflections. Rcryst = Σ | Fobs - Fcalc | ΣFobs, where Fobs and Fcalc are observed and calculated structure factors, Rfree is calculated from a randomly chosen 5% or 10% of reflections, and Rcryst is calculated over the remaining reflections.