Table 1. X-ray crystallography.
| FXIa:compound 1 | FXIa:compound 5 | FXIa:compound 6 | |
|---|---|---|---|
| PDB ID | 4CRG | 4CR5 | 4CR9 |
| Space group | I23 | I23 | I23 |
| Cell dimensions (Å) | a = b = c = 120.9 | a = b = c = 121.0 | a = 121.3 |
| Resolution (Å) | 49.3–1.3 (1.33–1.25) 1 | 24.7–2.0 (2.05–2.0) 1 | 21.5–1.7 (1.74–1.7) 1 |
| R merge | 0.071 (0.745) | 0.153 (0.623) | 0.079 (0.83) |
| <I / σI> | 14.8 (1.8) | 11.1 (3.3) | 15.2 (2.4) |
| Completeness (%) | 92.8 (75.0) | 99.9 (99.9) | 100.0 (100.0) |
| Redundancy | 5.2 (2.5) | 8.7 (8.1) | 7.7 (7.2) |
| Refinement | |||
| Measured / unique refl. | 388302/75396 | 174104 / 20045 | 236553 / 32745 |
| R work / R free | 0.176/ 0.195 | 0.203 / 0.247 | 0.179 / 0.208 |
| No. atoms | |||
| Protein | 1986 | 1894 | 1914 |
| Water/ Ligand | 333/58 | 197/12 | 298/13 |
| Average B-factors | |||
| Protein (Å2) | 18.3 | 14.8 | 18.3 |
| Water (Å2) | 36.0 | 21 | 29.8 |
| Ligand (Å2) | 18.4 | 17.2 | 16.6 |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.010 | 0.008 | 0.006 |
| Bond angles (°) | 1.1 | 1.2 | 1.1 |
| FXIa:compound 8 | FXIa:compound 9 | FXIa:compound 10 | |
| PDB ID | 4CRA | 4CRB | 4CRC |
| Space group | I23 | I23 | I23 |
| Cell dimensions (Å) | a = b = c = 121.1 | a = b = c = 120.8 | a = b = c = 117.8 |
| Resolution (Å) | 23.8–1.8 (1.85–1.80) 1 | 50–1.85 (1.9–1.85) 1 | 41.6–1.6 (1.64–1.60) 1 |
| R merge | 0.087 (0.943) | 0.08 (0.63) | 0.08 (0.66) |
| <I / σI> | 12.3 (1.6) | 13.9 (2.2) | 12.9 (2.6) |
| Completeness (%) | 99.1 (98.1) | 99.5 (100.0) | 99.6 (100.0) |
| Redundancy | 4.6 (4.3) | 5.1 (5.1) | 7.0 (7.0) |
| Refinement | |||
| Measured / unique refl. | 125895 / 27223 | 127473 / 25023 | 248924 / 35732 |
| R work / R free | 0.177 / 0.204 | 0.19 / 0.213 | 0.185 / 0.213 |
| No. atoms | |||
| Protein | 1918 | 1881 | 1918 |
| Water/Ligand | 215/38 | 122/40 | 195/39 |
| Average B-factors | |||
| Protein (Å2) | 23.0 | 28.6 | 21.8 |
| Water (Å2) | 32.5 | 34.8 | 32.4 |
| Ligand (Å2) | 21.9 | 25.5 | 17.1 |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.007 | 0.007 | 0.006 |
| Bond angles (°) | 1.1 | 1.2 | 1.2 |
| FXIa:compound 11 | FXIa:compound 12 | FXIa:compound 13 | |
| PDB ID | 4CRD | 4CRE | 4CRF |
| Space group | I23 | I23 | I23 |
| Cell dimensions (Å) | a = b = c = 120.5 | a = b = c = 121.1 | a = b = c = 121.3 |
| Resolution (Å) | 50–2.1 (2.15–2.10) 1 | 23.8–1.7 (1.77–1.73) 1 | 32.4–2.3 (2.36–2.30) 1 |
| R merge | 0.082 (0.508) | 0.068 (0.559) | 0.227 (1.12) |
| <I / σI> | 11.4 (2.4) | 21.4 (2.9) | 9.5 (2.1) |
| Completeness (%) | 99.5 (100.0) | 99.9 (98.7) | 100.0 (100.0) |
| Redundancy | 5.8 (4.3) | 9.3 (6.3) | 9.9 (9.5) |
| Refinement | |||
| Measured / unique refl. | 98743 / 17077 | 288638 / 31069 | 131774 / 13350 |
| R work / R free | 0.203 / 0.234 | 0.172 / 0.197 | 0.181 / 0.244 |
| No. atoms | |||
| Protein | 1881 | 1928 | 1892 |
| Water/Ligand | 76/35 | 287/13 | 95/39 |
| Average B-factors | |||
| Protein (Å2) | 41.7 | 17.2 | 28.6 |
| Water (Å2) | 39.9 | 29.0 | 29.2 |
| Ligand (Å2) | 32.9 | 21.0 | 22.6 |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.010 | 0.005 | 0.011 |
| Bond angles (°) | 1.4 | 1.1 | 1.4 |
Data collection and refinement statistics.
1Values in parentheses refer to highest-resolution shell.