Table 2. X-ray data collection and refinement statistics.
Values in brackets are before anisotropic truncation. Values in parentheses are for the last resolution shell. Rmerge = ΣhklΣi |Ii(hkl) − <I(hkl)>|/ΣhklΣi Ii(hkl).
| Data collection | LicB (PDB ID 7B0K) |
| Wavelength (Å) | 1.000031 |
| Space group | C 1 2 1 |
| Unit cell | |
| a/b/c (Å) | 128.90/43.44/126.82 |
| α/β/γ (°) | 90.0/120.43/90.0 |
| Resolution (Å) | 13–3.8 |
| Completeness (%) | 86.8 (37.2) [98.9 (97.2)] |
| No. of measured reflections | 18,226 (690) [20,849 (2,305)] |
| No. of unique reflections | 5,593 (196) [7,167 (694)] |
| I/σI | 4.7 (2.3) [2.05 (1.2)] |
| Rmerge (%) | 14.6 (67.7) [23.1 (144.7)] |
| CC1/2 (%) | 99.6 (85.1) [99.5 (66.3)] |
| Refinement | |
| Rwork/Rfree (%) | 30.91/32.67 |
| RMSD bonds (Å) | 0.003 |
| RMSD angles (°) | 0.564 |
| Ramachandran plot | |
| Outliers (%) | 0.0 |
| Allowed (%) | 6.07 |
| Favored (%) | 93.93 |
| Average B-factor (Å2) | 107.0 |