Table I.
Crystallographic data collection, scaling, and refinement statistics
| Dataset | Monoclinic | Hexagonal |
|---|---|---|
| Data collection and scaling | ||
| Beamline | ESRF ID29 | MAX-Lab I911–2 |
| Spacegroup | P21 | P6322 |
| Cell parameters | a = 44.01 Å | a = 69.11 Å |
| b = 49.12 Å | c = 167.30 Å | |
| c = 44.26 Å | ||
| β = 118.41° | ||
| Wavelength (Å) | 0.9762 | 1.0387 |
| Resolution (Å) | 49.15–1.76 | 40.79–2.90 |
| Highest resolution bin (Å) | 1.86–1.76 | 3.06–2.90 |
| Rmerge | 0.078 (0.334) | 0.098 (0.543) |
| Total number of observations | 55321 | 54994 |
| Number of unique reflections | 16414 | 5773 |
| I/σ(I) | 10.0 (3.2) | 17.5 (3.8) |
| Completeness (%) | 99.2 (99.5) | 100.0 (100.0) |
| Multiplicity | 3.4 (3.3) | 9.5 (10.0) |
| Refinement | ||
| Rwork | 0.174 | 0.213 |
| Rfree | 0.242 | 0.297 |
| Average B factor (Å2) | 17.153 | 41.116 |
| Number of atoms | ||
| Protein | 1463 | 1411 |
| Solvent | 154 | 19 |
| RMS deviations from ideal | ||
| Bond lengths (Å) | 0.023 | 0.012 |
| Bond angles (°) | 1.925 | 1.368 |
| Ramachandran plot27 | ||
| Residues in favored regions (%) | 97.8 | 95.4 |
| Residues in allowed regions (%) | 100.0 | 99.4 |
Values in parentheses are given for the highest resolution shell.