Table 3. Data collection and refinement statistics.
| Parameter | FreeN2 | N2-oseltamivir open form | N2-oseltamivir closed form | N2-G147-oseltamivir |
|---|---|---|---|---|
| Data collecting | ||||
| Space group | C2221 | C2221 | C2221 | C2221 |
| Unit cell dimensions (a, b, c) | 114.83, 39.47, 140.05 | 114.91, 139.39, 140.24 | 115.43, 139.11, 140.00 | 114.33, 139.31, 140.05 |
| Unit cell dimensions (α, β, γ) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution range (Å)a | 50.00–1.80 (1.86–1.80) | 50.00–1.60 (1.65–1.60) | 50.00–1.80 (1.86–1.80) | 50.00–2.20 (2.28–2.20) |
| Rmerge (%)b | 10.2 (54.7) | 8.1 (53.8) | 9.7 (49.2) | 17.3 (55.4) |
| I/σ | 17.59 (2.54) | 19.1 (2.29) | 20.19 (4.3) | 11.17 (3.53) |
| Redundancy | 6.2 (5.9) | 4.9 (4.7) | 6.6 (6.5) | 7.2 (7.2) |
| Completeness (%) | 96.0 (98.1) | 98.4 (93.9) | 100 (100) | 99.7 (100) |
| Refinement | ||||
| Resolution (Å) | 37.45–1.80 | 30.00–1.60 | 38.75–1.80 | 37.40–2.20 |
| Rwork (%)c | 16.0 | 13.7 | 14.9 | 19.9 |
| Rfree (%)d | 17.8 | 17.0 | 16.9 | 23.8 |
| RMSDs | ||||
| Bond lengths (Å) | 0.006 | 0.007 | 0.007 | 0.006 |
| Bond angles (°) | 1.199 | 1.231 | 1.219 | 1.245 |
| Ramachandran plot Quality | ||||
| Favored (%) | 96.5 | 96.6 | 96.5 | 95.9 |
| Allowed (%) | 3.5 | 3.4 | 3.4 | 4.1 |
| Outlier (%) | 0 | 0 | 0 | 0 |
aValue in parentheses refer to the highest resolution shell of data.
bRmerge = Σhkl |I-<I>|/ΣhklI where I is the intensity of unique relfection hkl and <I> is the average over symmetry-related observations of unique reflection hkl.
cRwork = Σ|Fobs - Fcalc|/ΣFobs where Fobs and Fcalc are the observed and calculated structure factors, respectively.
dRfree is calculated as for Rcryst but using 5% of reflections sequestered before refinement.