TABLE 2.
Crystallographic data and refinement statisticsb
| Parameter | Value for structure |
|
|---|---|---|
| Native (ligand free) | Cocrystallized with ethyl ferulate | |
| Crystal | ||
| Space group | P212121 | P212121 |
| Unit cell dimensions a, b, c (Å) | 52.9, 70.9, 87.7 | 53.3, 71.3, 87.7 |
| Beamline | SPring-8 beamline 44XU | Photon Factory BL-1A |
| Data collection | ||
| Wavelength (Å) | 0.9 | 2.7 |
| Resolution (Å) | 50–1.5 (1.54–1.50) | 55.3–2.40 (2.47–2.4) |
| Completeness (%) | 99.9 (99.8) | 93.9 (87.9) |
| Redundancy | 3.8 | 30.6 |
| I/σI | 14.7 (2.3) | 42.9 (10.6) |
| Rmerge | 5.3 (60.4) | 7.2 (19.1) |
| Phasing statistics | ||
| No. of sulfur sites | 8 | |
| Figure of merita | 0.367 (0.692) | |
| Refinement statistics | ||
| Rwork/Rfree | 17.9/20 | 18.1/22 |
| RMSD bond lengths (Å) | 0.006 | 0.008 |
| RMSD bond angles | 1.183 | 1.355 |
a
Figure of merit after SAD phasing at 3.0 Å (after phase extension to 1.50 Å).
b
Values in parentheses are for the highest-resolution shells. RMSD, root mean square deviation.