Table 1.
Statistics of X-ray data collection and structure refinement.
| Contents | bMGL | bMGL–PMSF |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0 | 0.81 |
| Resolution (Å) | 17.8–1.2 | 26.6–1.8 |
| Space group | P21 | P21 |
| Unit-cell parameters a, b, c (Å) β (°) |
38.15, 71.21, 43.66 111.7 |
38.05, 70.69, 43.44 111.7 |
| Total number of reflections | 249649 | 55676 |
| Unique reflections | 67545 | 17878 |
| Rsym | 0.065 (0.34) | 0.057 (0.19) |
| Completeness (%) | 99.8 (99.8) | 96.2 (79.63) |
| Mean I/σ(I) | 10.7 (3.4) | 11.1 (4.9) |
| Multiplicity | 3.7 (3.6) | 3.1 (2.8) |
| Refinement statistics | ||
| No. of protein atoms | 1934 | 1902 |
| No. of ligand and/or heteroatoms | 8 ((4R)-2-methylpentane-2,4-diol) | 18 (PMSF and (4R)-2-methylpentane-2,4-diol) |
| No. of solvent molecules | 348 | 202 |
| Rcryst | 13.5% | 15.8% |
| Rfree | 15.8% | 19.4% |
| Model geometry | ||
| RMSD bonds (Å) | 0.007 | 0.013 |
| RMSD angles (°) | 1.271 | 1.051 |
| Ramachandran distribution | ||
| Most favoured (%) | 97.2 | 97.6 |
| Additionally allowed (%) | 2.8 | 2.4 |
| Outliers (%) | 0.0 | 0.0 |
Crystal parameters and data collection statistics are derived from SCALA [36]. To calculate Rfree, 5% of the reflections were excluded from the refinement. Rsym is defined as Rsym = ΣhklΣi | Ii(hkl) − 〈I(hkl)〉 | /ΣhklΣiIi(hkl). Data in parentheses correspond to the highest resolution shells.