TABLE 1.
Data collection and refinement statistics
One crystal was used for each structure.
| Parameter | PYL2/pyrabactin |
|---|---|
| Space group | C2221 |
| Cell dimensions | |
| a, b, c (Å) | 62.52, 104.60, 184.30 |
| α, β, γ (°) | 90, 90, 90 |
| Wavelength (Å) | 1.28020 |
| Resolution (Å) | 50∼1.64 (1.70∼1.64) |
| Rmerge (%) | 6.8 (47.6) |
| I/σI | 27.16 (3.23) |
| Completeness (%) | 99.8 (99.3) |
| Redundancy | 7.4 |
| Resolution (Å) | 50∼1.64 |
| No. reflections | 72,397 |
| Rwork/Rfree (%) | 21.23/22.28 |
| No. atoms | |
| Protein | 4,405 |
| Ligand/ion | 86 |
| Water | 378 |
| B-factors | |
| Protein | 36.89 |
| Ligand/ion | 60.74 |
| Water | 46.70 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.229 |
| Ramachandran plot statistics (%) | |
| Most favored | 90.8 |
| Additional allowed | 8.8 |
| Generously allowed | 0.2 |
| Disallowed | 0.2 |