Table 2.
Refinement Statistics
| Construct | PDZ tandem (181‐PA12‐184) | PDZ tandem (181‐PA12‐186) | PDZ tandem (263‐PA12‐266) | PDZ tandem (263‐PA12‐267) | PDZ tandem (263‐PA12‐267) |
|---|---|---|---|---|---|
| Form | Fab‐bound | Fab‐bound | Fab‐bound | Fab‐bound | Fab‐free |
| Resolution limits (Å) | 48.35–3.20 (3.28–3.20) | 48.23–2.00 (2.05–2.00) | 48.64–4.00 (4.10–4.00) | 50.09–2.60 (2.67–2.60) | 42.75–1.90 (1.95–1.90) |
| R work a | 0.278 (0.442) | 0.213 (0.312) | 0.216 (0.304) | 0.199 (0.294) | 0.200 (0.286) |
| R free a | 0.313 (0.457) | 0.260 (0.314) | 0.273 (0.347) | 0.251 (0.403) | 0.254 (0.392) |
| No. of atoms | 3,928 | 5,046 | 4,724 | 5,012 | 1,581 |
| PDZ tandem | 745 | 1,470 | 1,439 | 1,480 | 1,482 |
| PDZ‐N | 745 | 787 | 714 | 755 | 751 |
| PDZ‐C | 0 | 683 | 725 | 725 | 731 |
| NZ‐1 Fab | 3,183 | 3,325 | 3,285 | 3,350 | ‐ |
| Solvent | 0 | 251 | 0 | 182 | 99 |
| Average B‐factor (Å2) | 115.31 | 47.64 | 132.48 | 42.22 | 32.32 |
| PDZ tandem | 121.57 | 50.16 | 146.55 | 55.99 | 31.92 |
| PDZ‐N | 121.57 | 46.53 | 160.94 | 63.81 | 31.34 |
| PDZ‐C | 54.35 | 132.37 | 47.85 | 32.52 | |
| NZ‐1 Fab | 113.85 | 46.22 | 126.32 | 36.46 | ‐ |
| Solvent | ‐ | 51.55 | ‐ | 36.09 | 38.25 |
| RMSD from ideality | |||||
| Bond length (Å) | 0.002 | 0.004 | 0.008 | 0.004 | 0.008 |
| Bond angle (°) | 0.73 | 1.11 | 0.82 | 1.06 | 1.67 |
| Ramachandran plot | |||||
| Favored (%) | 92.45 | 98.36 | 92.76 | 96.36 | 98.90 |
| Outlier (%) | 0.60 | 0.16 | 0.82 | 0 | 0 |
| PDB code | 6AL1 | 6ICC | 6ICF | 6AL0 | 6AKQ |
Values in parentheses are for highest‐resolution shell.
a
R work is the crystallographic R‐factor (R cryst) for the working set used for the refinement. R cryst = Σh||F obs(h)|−|F calc(h)||/Σh| F obs(h)|, where F obs(h) and F calc(h) are the observed and calculated structure factors, respectively.
R free is R cryst calculated for the test set consisting of 5% of reflections excluded from the refinement.