Table 3. X-ray Dataa.
| B/Perth D | peramivir B/Perth D |
B/Perth E | peramivir B/Perth E |
oseltamivir B/Perth E |
|
|---|---|---|---|---|---|
| X-ray source | AS-PX-1b | AS-PX-1b | AS-PX-1b | AS-PX-1b | PF-17Ab |
| space group | I4 | I4 | P1 | P1 | P1 |
| unit cell | |||||
| a, Å | 87.6 | 88.7 | 111.2 | 111.96 | 111.8 |
| b, Å | 87.6 | 88.7 | 123.7 | 124.87 | 123.8 |
| c, Å | 197.2 | 207.5 | 123.8 | 125.25 | 124.0 |
| α, deg | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
| β, deg | 90.0 | 90.0 | 90.2 | 92.1 | 90.2 |
| γ, deg | 90.0 | 90.0 | 90.2 | 91.2 | 90.1 |
| resolution range (Å) | 26.7−2.20 (2.32−2.20) | 40.7−2.00 (2.11−2.00) | 62−2.2 (2.32−2.20) | 63−2.6 (2.74−2.6) | 87−2.6 (2.74−2.6) |
| Rmerge c (%) | 12.2 (43.8) | 12.8 (33.5) | 10.2 (36.5) | 17.6 (40.6) | 10.4 (35.8) |
| ⟨I/σ(I)⟩ | 11.6 (2.7) | 10.1 (3.8) | 8.1 (2.6) | 5.9 (2.9) | 6.0 (1.9) |
| unique observations | 34306 (4204) | 47163 (7141) | 316772 (45355) | 201957 (28682) | 199227 (29004) |
| completeness | 91.5 (77.6) | 87.6 (90.9) | 94.6 (92.7) | 96.9 (94.3) | 97.4 (96.7) |
| multiplicity | 4.5 (2.9) | 4.6 (4.1) | 2.0 (1.8) | 3.6 (3.2) | 2.0 (2.0) |
| R, Rfree d | 18.2, 23.9 | 17.1, 23.7 | 19.1, 22.0 | 19.8, 21.4 | 20.7, 22.8 |
| Root-Mean-Square Deviations from Ideal Geometry | |||||
| bond lengths (Å) | 0.014 | 0.014 | 0.017 | 0.016 | 0.016 |
| bond angles (deg) | 1.560 | 1.625 | 1.513 | 1.560 | 1.610 |
| torsion angle (deg) | 7.942 | 7.638 | 7.11 | 7.061 | 7.00 |
| chiral volume (Å3) | 0.091 | 0.115 | 0.104 | 0.102 | 0.104 |
| planar group (Å) | 0.006 | 0.006 | 0.007 | 0.006 | 0.007 |
a
Numbers in parentheses correspond to the highest resolution bin.
b
AS-MX1 is beamline MX-1 at the Australian Synchrotron. PF-17A is beamline 17A at the Photon Factory, Tsukuba, Japan.
c
Rmerge = ∑hkl∑i|I(hkl)i − ⟨I(hkl)⟩|/∑hkl∑iI(hkl)i.
d
R =∑hkl|Fo(hkl) − Fc(hkl)|/∑hkl|Fo(hkl)|, where Fo and Fc are the observed and calculated structure factors, respectively.