Table 1.
Data collection and refinement statistics
| Form 1 | Form 2 | |
|---|---|---|
| Data collection | ||
| Space group | P321 (6MQG) | C2 (6MQN) |
| Cell parameters | ||
| a, b, c (Å) | 77.75, 77.75, 55.93 | 67.71, 84.22, 87.84 |
| α, β, γ (°) | 90.00, 90.00, 120.00 | 90.00, 110.26, 90.00 |
| Resolution (highest shell) (Å) | 50.00–1.50 (1.53–1.50) | 50.00–1.60 (1.63–1.60) |
| No. of unique reflections | 31,559 | 59,738 |
| Redundancy (last shell) | 14.5 (14.5) | 6.5 (4.1) |
| Completeness (last shell) (%) | 100.0 (99.9) | 98.1 (91.3) |
| I/σ(I) (last shell) | 38.05 (3.13) | 28.5 (1.2) |
| Rpim (last shell) | 0.024 (0.255) | 0.025 (0.447) |
| CC1/2 | 0.91 | 0.57 |
| CC (51) | 0.98 | 0.85 |
| Refinement statistics | ||
| Resolution range (Å) | 28.84–1.49 | 42.11–1.60 |
| No. of reflections used | 31,213 | 54,214 |
| No. of protein atoms | 2,925 | 3,928 |
| No. of water molecules | 193 | 381 |
| No. of ligand atoms | 28 | 84 |
| Rworka | 0.15 | 0.18 |
| Rfreeb | 0.19 | 0.22 |
| Root mean square deviation bond lengths (Å) | 0.004 | 0.006 |
| Root mean square deviation bond angles (°) | 0.653 | 0.863 |
| Ramachandran | ||
| Favored/allowed | 98.77/1.23 | 98.68/1.32 |
| Outlier (%) | 00.00 | 00.00 |
| Average B-factors (Å2) | ||
| Protein | 18.15 | 20.64 |
| Ligand | 15.73 | 15.37 |
| Water | 36.44 | 27.94 |
a Rwork = Σ‖Fobs| − |Fcal‖/Σ|Fobs|.
b Rfree = Σ‖Fobs| − |Fcal‖/Σ|Fobs|, where Fobs is from a test set of reflections that are not used in structural refinement.