Table 2. Refinement statistics for Fab complexes.
Values in parentheses are for the highest resolution shell.
| PDZ tandem | 181-PA14-184 | 235-PA14-236 |
|---|---|---|
| Resolution limits (Å) | 42.97–2.50 (2.55–2.50) | 38.99–3.20 (3.25–3.20) |
| R work † | 0.230 (0.363) | 0.265 (0.415) |
| R free ‡ | 0.258 (0.457) | 0.286 (0.431) |
| No. of non-H atoms | ||
| Total | 4740 | 7901 |
| Complex 1 | ||
| PDZ-N | 801 | — |
| PDZ-C | 651 | 734 |
| NZ-1 Fab (H) | 1597 | 1575 |
| NZ-1 Fab (L) | 1641 | 1641 |
| Complex 2 | ||
| PDZ-N | — | — |
| PDZ-C | — | 734 |
| NZ-1 Fab (H) | — | 1576 |
| NZ-1 Fab (L) | — | 1641 |
| Solvent | 50 | 0 |
| Average B factors (Å2) | ||
| Overall | 72.80 | 121.44 |
| Complex 1 | ||
| PDZ-N | 61.26 | — |
| PDZ-C | 122.09 | 132.18 |
| NZ-1 Fab (H) | 63.70 | 121.75 |
| NZ-1 Fab (L) | 68.26 | 121.11 |
| Complex 2 | ||
| PDZ-N | — | — |
| PDZ-C | — | 146.29 |
| NZ-1 Fab (H) | — | 117.34 |
| NZ-1 Fab (L) | — | 109.51 |
| Solvent | 55.91 | — |
| R.m.s.d. from ideality | ||
| Bond lengths (Å) | 0.002 | 0.003 |
| Bond angles (°) | 0.54 | 0.85 |
| Ramachandran plot | ||
| Favored (%) | 95.17 | 94.81 |
| Outliers (%) | 0.33 | 0.29 |
| PDB code | 7cqc | 7cqd |
†
R work is the crystallographic R factor calculated for the working set consisting of 95% of reflections used in refinement.
‡
R free is the crystallographic R factor calculated for the test set consisting of 5% of reflections excluded from refinement.