Table 1.
Summary of data collection and model refinement
| HRV16 in complex with: | Compound 1 | Compound 2 | Compound 3 |
|---|---|---|---|
| Resolution (Å) | 2.8 | 2.6 | 2.7 |
| Rmerge (%) (outer shell) | 7.8 (12.3) | 10.6 (18.8) | 11.0 (15.4) |
| Completeness (%) (outer shell) | 58.7 (44.5) | 48.8 (36.0) | 36.9 (32.6) |
| Corr. coef. (outer shell) | 91.6 (71.1) | 86.9 (59.3) | 86.4 (58.6) |
| Rw (outer shell) | 20.6 (27.0) | 23.1 (30.5) | 23.3 (29.5) |
| Rfree (outer shell) | 21.2 (28.2) | 23.5 (30.6) | 23.3 (29.0) |
| Protein residues/au | 797 | 797 | 797 |
| Solvent waters | 345 | 272 | 305 |
| Other ligands | 25 | 25 | 25 |
| rms dev. bonds (Å) | 0.006 | 0.01 | 0.006 |
| rms dev. angles (°) | 1.41 | 1.53 | 1.41 |
| Main chain (side chain) B (Å2) | 15.2 (17.2) | 19.0 (20.2) | 19.5 (21.0) |
| Solvent molecules B (Å2) | 25.8 | 25.6 | 21.8 |
| Antiviral compound B (Å2) | 14.4 | 20.6 | 22.1 |