Table 1.
Crystallographic data statistics
| Native | U (SIRAS) | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.94645 | 1.04002 |
| Space group | P6122 | P6122 |
| Cell dimensionsa | ||
| a, b, c (Å) | 91.4, 91.4, 549.1 | 92.4, 92.4, 548.9 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 39.6–2.7 | 39.5–2.9 |
| I/σ(I)b | 20.5 (2.2) | 28.76 (8.79) |
| Completeness (%) | 99.6 (96.9) | 99.5 (95.6) |
| Redundancy | 22.4 (21.0) | 6.1 (5.5) |
| Mosaicity (°) | 0.1 | 0.09 |
| Rsym (%) | 16.6 (164.8) | 4.3 (19.2) |
| Rmrdg,F (%)c | 9.0 (70.7) | 3.5 (18.1) |
| Refinementd | ||
| Resolution (Å) | 39.6–2.7 | |
| No. of reflections | 38,932 | |
| Rwork/Rfree (%) | 18.2/23.7 (28.9/39.6) | |
| Total protein atoms | 6280 | |
| Total water molecules | 205 | |
| B-factor (Å2) | 65.9 | |
| RMSD bonds (Å) | 0.0052 | |
| RMSD angles (°) | 0.838 | |
| Ramachandran statisticsd (%) | ||
| Favored | 95.6 | |
| Allowed | 4.1 | |
| Outliers | 0.3 | |
Crystallographic data collection and refinement statistics for VapBC native and uranium derivative crystals.
a
Values given by XSCALE.
b
Figures in parentheses represent the outermost-resolution shell (2.76–2.69 Å).
c
Redundancy-independent R-factor.
d
Values given by PHENIX.