TABLE 1.
X-ray data collection and refinement statistics
| Statistic | Valuea |
|---|---|
| Data collection | |
| Space group | P21 |
| Unit cell dimensions a, b, c (Å) | a = 41.8, b = 105.2, c = 79.9 |
| β (°) | 97.4 |
| Resolution range (Å) | 39.60-2.75 (2.82-2.75) |
| Observations | 129,498 |
| Unique reflections | 17,578 |
| Completeness (%) | 98.6 (98.2) |
| I/σ(I) | 19.2 (3.2) |
| Rmergeb (%) | 8.7 (72.8) |
| Refinement | |
| Resolution range (Å) | 30.0-2.75 (2.82-2.75) |
| No. (%) of reflections in working set | 16,866 (1,226) |
| No. (%) of reflections in test set | 884 (66) |
| Wilson B (Å2) | 6.2 |
| Rfactorc working set (%) | 26.8 (32.4) |
| Rfreec (%) | 30.0 (31.1) |
| RMSD bond length (Å) | 0.006 |
| RMSD bond angle (°) | 0.899 |
| No. of atoms (protein/water) | 601 (91) |
| Average B factors (Å2) (main chain/water) | 51.3 (36.7) |
| Average B factors (Å2) NS3hel, NS3pro, NS2B | 52.2, 51.1, 50.0 |
a
The numbers in parentheses refer to the last (highest) resolution shell.
b
Rmerge = ΣhΣi|Ii(h) − <I(h)>|/ΣhΣi<Ii(h)>, where Ii(h) is the ith measurement and <I(h)> is the weighted mean of all measurements of Ii(h).
c
Rfactor and Rfree = Σh‖F(h)obs| − |F(h)calc‖/Σh|F(h)obs| for reflection in the working set and test set, respectively.