TABLE 1.
Data collection and refinement statistics of VP26 and VP28
| Data set | VP26
|
VP28
|
||||
|---|---|---|---|---|---|---|
| Peak | Inflection | Remote | Peak | Inflection | Remote | |
| Cell parameters (Å) | a = b = 73.915; c = 199.313 | a = 105.33; b = 106.71; c = 200.37 | ||||
| Space group | R32 | P212121 | ||||
| Data collection | ||||||
| Resolution range (Å) | 50-2.2 | 50-2.6 | 50-2.7 | 50-2.0 | 50-2.1 | 50-2.1 |
| Wavelength (Å) | 0.9782 | 0.9787 | 0.9600 | 0.9796 | 0.9799 | 0.9600 |
| Observed reflections >1 | 187787 | 188815 | 120101 | 1818612 | 1608124 | 774774 |
| Unique reflections | 10798 | 10841 | 11519 | 152547 | 132247 | 131772 |
| Redundancy | 17.4 | 17.4 | 10.4 | 11.9 | 12.2 | 5.9 |
| Completeness (%) | 99.9 | 99.7 | 99.8 | 100 | 100 | 99.7 |
| Overall (I/σI) | 23 | 19.1 | 12.3 | 15.3 | 15.9 | 15.5 |
| Rsyma (%) | 0.090 | 0.088 | 0.082 | 0.080 | 0.072 | 0.073 |
| Refinement | ||||||
| Resolution range (Å) | 45.0-2.2 | 45.0-2.0 | ||||
| No. of reflections | 19998 | 294116 | ||||
| Rworkb | 21.68 | 24.82 | ||||
| Rfreec | 27.85 | 28.12 | ||||
| RMSD bond lengths (Å) | 0.0074 | 0.0075 | ||||
| RMSD bond angles (°) | 1.22 | 1.24 | ||||
| Avg B-factors (Å2) | 73.74 | 60.00 | ||||
| Ramachandran plot | ||||||
| Most favored region (%) | 85.3 | 89.7 | ||||
| Additional allowed regions (%) | 14.0 | 9.7 | ||||
| Generously allowed regions (%) | 0.7 | 0.6 | ||||
| Disallowed regions (%) | 0.0 | 0.0 | ||||
a
Rsym=Σ|Ii − <I>/Σ|Ii where Ii is the intensity of the ith measurement, and <I> is the mean intensity for that reflection.
b
Rwork=Σ|Fobs − Fcalc/Σ|Fobs where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.
c
Rfree is calculated using the same equation as that for Rwork but 10% for VP26 and 3% for VP28 of reflections were chosen randomly and omitted from the refinement.