Table 1.
DEF Fab-FXIa crystallographic data collection.
Crystallographic data collection and refinement statistics
| FXIaiPD-DEF FAB (native) | FXIaiPD-DEF FAB (derivative) | |
|---|---|---|
| Data Collection | ||
| Space group | I422 | I422 |
| Cell dimensions | ||
| a/b/c (Å) | 136.12/136.12/175.95 | 136.61/136.61/176.31 |
| α/β/γ(°) | 90.0/90.0/90.0 | 90.0/90.0/90.0 |
| Resolution (Å) | 64.94 – 1.80 (1.86 – 1.80) | 107.99 – 2.50 (2.59 – 2.50) |
| Rmerge (%) | 5.4 | 3.4 |
| I/σI | 12.99 (0.83) | 25.77 (3.30) |
| Correlation Coefficient | 0.99 (0.28) | 0.99 (0.92) |
| Completeness (%) | 100 (98.0) | 100 (100) |
| Redundancy | 5.7 (5.4) | 15.9 (14.6) |
| Unique reflections | 75924 (7371) | 28898 (2817) |
| Wilson B-factor | 33.99 | 47.30 |
| Refinement | ||
| Rwork/Rfree (%) | 18.2/20.7 | |
| No. of chains in AU | 3 | |
| No. of protein atoms | 5089 | |
| No. of ligand atoms | 102 | |
| No. of water atoms | 560 | |
| RMSD bond lengths (Å) | 0.025 | |
| RMSD angles (°) | 2.05 | |
| Ramachandran best/disallowed regions (%) | 97.37/0.15 | |