Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Fab4–TerL(1–23) | Fab4–TerLpep | Fab4 | |
|---|---|---|---|
| PDB code | 6vi1 | 6xmi | 6vi2 |
| Resolution range (Å) | 15–2.40 | 15–1.51 | 15–1.15 |
| Completeness (%) | 94.0 (94.2) | 94.5 (95.5) | 93.8 (59.8) |
| No. of reflections, working set | 124119 | 159136 | 291451 |
| No. of reflections, test set | 1985 | 1994 | 1996 |
| Final R cryst (%) | 18.8 | 16.7 | 15.7 |
| Final R free (%) | 23.9 | 20.3 | 17.0 |
| No. of non-H atoms | |||
| Protein | 21330 | 7262 | 6785 |
| Water | 836 | 807 | 1189 |
| Total | 22166 | 8069 | 7974 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.010 | 0.012 | 0.009 |
| Angles (°) | 1.34 | 1.09 | 1.27 |
| Average B factors (Å2) | |||
| Protein (Fab4) | 52.2 | 36.4 | 25.7 |
| Ligand (TerL) | 48.5 | 43.1 | n.a. |
| Water | 42.9 | 43.8 | 33.9 |
| Ramachandran plot | |||
| Most favored (%) | 96.2 | 97.9 | 97.0 |
| Allowed (%) | 3.6 | 2.1 | 1.8 |
| MolProbity score | 1.7 | 1.1 | 1.3 |
| Clashscore | 8.6 | 3.0 | 4.4 |