Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| ZIKV NS3H | ||
|---|---|---|
| Apo (PDB entry 5jps) | AMPPNP/Mn2+ (PDB entry 5y4z) | |
| Unit-cell parameters | ||
| a (Å) | 53.55 | 53.75 |
| b (Å) | 69.04 | 68.78 |
| c (Å) | 57.15 | 56.97 |
| α, β, γ (°) | 90.0, 91.9, 90.0 | 90.0, 92.5, 90.0 |
| Space group | P21 | P21 |
| Wavelength (Å) | 0.9785 | 0.9785 |
| Resolution (Å) | 50.00–1.79 (1.82–1.79) | 50.00–1.30 (1.32–1.30) |
| Total No. of reflections | 263403 (12750) | 418035 (134) |
| No. of unique reflections | 39152 (1903) | 75138 (112) |
| Completeness (%) | 99.2 (97.7) | 73.5 (2.2) |
| Average I/σ(I) | 23.9 (3.9) | 26.1 (0.5) |
| R merge † (%) | 5.1 (34.5) | 8.2 (74.5) |
| No. of reflections used [σ(F) > 0] | 37162 | 75065 |
| R work ‡ (%) | 18.0 | 19.3 |
| R free ‡ (%) | 21.5 | 21.5 |
| R.m.s.d., bond distances (Å) | 0.020 | 0.007 |
| R.m.s.d., bond angles (°) | 1.625 | 1.198 |
| Average B value (Å2) | 21.6 | 22.3 |
| No. of protein atoms | 3406 | 3471 |
| No. of ligand atoms | 0 | 32 |
| No. of solvent atoms | 398 | 426 |
| Ramachandran plot | ||
| Favoured regions (%) | 96.46 | 95.43 |
| Generously allowed regions (%) | 3.30 | 4.34 |
| Disallowed regions (%) | 0.24 | 0.23 |
†
R
merge = 
, where 〈I(hkl)〉 is the mean of the observations I
i(hkl) of reflection hkl.
‡
R
work = 
; R
free is the R factor for a preselected subset (5%) of reflections that were not included in refinement.