Table 1.
Data collection and refinement statistics
| Parameter | Values for VP1-VP3 native complexa |
|---|---|
| Data collection statistics | |
| Beamline | Diamond I04-1 |
| Wavelength (Å) | 0.9173 |
| Resolution limits (Å) | 68.4–2.2 (2.26–2.20) |
| Space group | P21212 |
| Unit cell dimensions | |
| a, b, c (Å) | 118.3, 341.9, 59.7 |
| Unique reflections | 123,796 (8,946) |
| Redundancy | 6.7 (6.6) |
| Completeness (%) | 99.7 (99.2) |
| 〈I/σ(I)〉 | 12.0 (1.2) |
| Rmergeb | 0.12 (1.67) |
| Refinement statistics | |
| Resolution limits (Å) | 59.1–2.2 (2.26–2.20) |
| No. of reflections in working set | 123,689 (8,451) |
| No. of reflections in test set | 6,202 (461) |
| Rxpctc | 0.179 (0.229) |
| Rfreed | 0.215 (0.258) |
| No. of atoms | |
| Protein/water/other | 18,165/1,109/24 |
| No. of atoms with alternate conformations | |
| Protein/water/other | 20/0/0 |
| Residues in Ramachandran favored region (%) | 97.5 |
| Ramachandran outliers (%) | 0.1 |
| RMSDe | |
| Bond length (Å) | 0.01 |
| Bond angle (°) | 0.99 |
| Average B factor | |
| Protein/water/other (Å2) | 55.7/54.1/57.5 |
| Average B factor for VP3 peptide | |
| Chain D/E/F (Å2) | 65.8/67.7/75.1 |
a
Values in parentheses refer to the appropriate outer shell.
b
Rmerge = Σhkl Σi|I(hkl;i) − 〈I(hkl)〉|/Σhkl ΣiI(hkl;i), where I(hkl;i) is the intensity of an individual measurement of a reflection and 〈I(hkl)〉 is the average intensity of that reflection.
c
Rxpct = Σhkl||Fobs| − |Fxpct||/Σhkl |Fobs|, where |Fobs| and |Fxpct| are the observed structure factor amplitude and the expectation of the model structure factor amplitude, respectively.
d
Rfree equals the Rxpct of test set (5% of the data removed prior to refinement).
e
RMSD, root mean square deviation from ideal geometry.