Table 2.
Crystallographic X-ray diffraction and refinement statisticsa
| Parameter | N3 | N3-laninamivir | N3-oseltamivir | N3-covalent | N3-H274Y | N3-H274Y-zanamivir | N3-H274Y-oseltamivir |
|---|---|---|---|---|---|---|---|
| Data collection statistics | |||||||
| Space group | I4 | I4 | I4 | I4 | I4 | I4 | I4 |
| Unit cell dimensions | |||||||
| a, b, c (Å) | 106.14, 106.14, 64.00 | 105.98, 105.98, 66.80 | 106.22, 106.22, 66.45 | 105.93, 105.93, 64.42 | 106.41, 106.41, 62.25 | 106.33, 106.33, 64.75 | 108.11, 108.11, 62.23 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50–1.80 (1.86–1.80) | 50–1.70 (1.76–1.70) | 50–2.20 (2.28–2.20) | 50–1.60 (1.66–1.60) | 50–1.60 (1.66–1.60) | 50–1.60 (1.66–1.60) | 50–1.60 (1.66–1.60) |
| Rsym or Rmerge | 0.058 (0.168) | 0.105 (0.406) | 0.155 (0.390) | 0.069 (0.491) | 0.113 (0.426) | 0.061 (0.199) | 0.057 (0.193) |
| Avg I/σI | 19.8 (11.3) | 14.5 (6.0) | 12.2 (3.2) | 25.2 (4.9) | 9.3 (5.2) | 12.2 (9.9) | 15.7 (10.7) |
| Completeness (%) | 99.2 (97.8) | 100.0 (100.0) | 97.4 (87.2) | 98.3 (97.4) | 99.5 (100.0) | 97.6 (96.2) | 99.6(100.0) |
| Redundancy | 7.2 (6.9) | 6.5 (6.6) | 6.9 (5.5) | 6.2 (6.4) | 8.1 (8.1) | 6.3 (6.4) | 7.1 (7.1) |
| Refinement statistics | |||||||
| Resolution (Å) | 33.57–1.80 | 33.51–1.70 | 38.65–2.20 | 33.50–1.60 | 33.65–1.6 | 33.63–1.60 | 34.19–1.60 |
| No. of reflections | 32203 | 39081 | 17390 | 45621 | 44906 | 46217 | 46695 |
| Rwork/Rfree | 0.1472/0.1855 | 0.1367/0.1586 | 0.1516/0.1966 | 0.1495/0.1783 | 0.1513/0.1712 | 0.1533/0.1765 | 0.1377/0.1647 |
| No. of atoms | |||||||
| Protein | 3,139 | 3,141 | 3,123 | 3,121 | 3,119 | 3,143 | 3,137 |
| Ligand/ion | 2 | 26 | 22 | 23 | 1 | 25 | 22 |
| Water | 330 | 445 | 340 | 405 | 422 | 409 | 490 |
| B-factors | |||||||
| Protein | 24.5 | 9.96 | 17.7 | 23.0 | 17.7 | 22.3 | 14.4 |
| Ligand/ion | 46.3 | 19.2 | 29.8 | 33.1 | 23.1 | 29.8 | 25.5 |
| Water | 34.9 | 24.8 | 24.4 | 36.6 | 28.0 | 36.3 | 26.9 |
| RMSD | |||||||
| Bond length (Å) | 0.005 | 0.007 | 0.004 | 0.006 | 0.007 | 0.007 | 0.007 |
| Bond angle (°) | 0.979 | 1.140 | 0.894 | 1.139 | 1.187 | 1.190 | 1.191 |
| Ramachandran plot (%) | |||||||
| Favored regions | 83.9 | 85.1 | 82.7 | 84.2 | 84.5 | 83.6 | 82.6 |
| Additional allowed regions | 15.5 | 14.3 | 16.7 | 15.2 | 15.2 | 16.1 | 15.9 |
| Generously allowed regions | 0.3 | 0.3 | 0.0 | 0.3 | 0.0 | 0.0 | 1.2 |
| Disallowed regions | 0.3 | 0.3 | 0.6 | 0.3 | 0.3 | 0.3 | 0.3 |
a
Values in parentheses are for the highest-resolution shell. RMSD, root mean square deviation.