TABLE 1.
Crystallographic data collection and refinement statistics
| Data collection | |
|---|---|
| Space group | P31 |
| Unit cell parameters | a = b = 119.40, c = 99.615 |
| Resolution range (Å) | 50–2.4 (2.46–2.4)a |
| No. of reflections (total/unique) | 149,812/62,179 |
| Redundancy | 5.9 (5.9) |
| Data completeness (%) | 100 (100) |
| Average I/σI | 16 (2.4) |
| Rmerge (%) | 9.9 (50) |
| Statistics for the final model | |
| Assymmetric unit content | |
| Nonhydrogen atoms | 9428 |
| Protein chains | 3 |
| AZ3976 copies | 3 |
| Water molecules | 244 |
| R factor (%) | 18.1 |
| Free R factor (%) | 15.7 |
| Wilson B factor (Å2) | 53.0 |
| Average B factors (Å2) | |
| All atoms | 45.9 |
| Protein (chains A/B/C) | 37.8/46.5/53.9 |
| Inhibitor (A/B/C) | 29.9/33.3/41.9 |
| r.m.s.d. bond length (Å)b | 0.014 |
| r.m.s.d. bond angles (°) | 1.485 |
| PDB code | 4AQH |
a Number within parenthesis refer to the highest resolution shell.
b r.m.s.d., root mean square deviation.