Table 1 UpaB data collection and statistics
Native | Xenon | |
|---|---|---|
Data collection | ||
Resolution (Å) | 50.0–1.97 (2.04–1.97) | 48.57–2.50 (2.64–2.50) |
Wavelength (Å) | 0.9537 | 1.3776 |
Space group | P3121 | P3121 |
Cell dimensions | ||
a, b, c (Å) | 68.6, 68.6, 165.6 | 69.2, 69.2, 166.0 |
α, β, γ (degrees) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
Molecules per ASU | 1 | 1 |
Total no. of reflections | 243,523 | 695,483 |
No. of unique reflections | 32,914 (3219) | 16,619 (2351) |
Completeness (%) | 99.6 (99.6) | 100.0 (100.0) |
Redundancy | 7.4 (6.8) | 41.8 (42.9) |
I/σ(I) | 13.5 (2.7) | 30.3 (9.2) |
R merge | 7.8 (71.0) | 12.3 (56.0) |
Phasing | ||
Resolution | 2.5 | |
No. of sites | 8 | |
Figure of merit | 0.52 | |
Refinement | ||
Resolution (Å) | 33.96–1.97 (2.04–1.97) | |
Rwork/Rfree | 17.5/21.8 (0.217/0.245) | |
No. of reflections | 32,800 (3208) | |
No. of atoms | ||
Protein | 3158 | |
Water | 240 | |
B-factors (Å2) | ||
Protein | 29.92 | |
Water | 40.13 | |
RMS deviations | ||
Bond lengths (Å) | 0.007 | |
Bond angles (degrees) | 0.92 | |
