Table 1.
Data collection, phasing and structural refinement statistics.
| Native YdaH | [β-SiW9O34H]9- | Se (peak) | |
|---|---|---|---|
|
Data Collection
| |||
| Wavelength (Å) | 0.98 | 1.02 | 0.98 |
| Space group | P21 | P21 | P21 |
| Resolution (Å) | 50 – 2.96 (3.09 – 2.96) | 50 – 7.70 (7.98 – 7.70) | 50 – 4.10 (4.25 – 4.10) |
| Cell constants (Å) | |||
| a | 94.15 | 94.31 | 98.26, |
| b | 200.98 | 199.33 | 193.57, |
| c | 101.49 | 102.95 | 102.83 |
| α, β, γ (°) | 90, 92.82, 90 | 90, 93.46, 90 | 90, 94.72, 90 |
| Molecules in ASU | 4 | 4 | 4 |
| Redundancy | 3.7 (3.5) | 1.9 (1.9) | 1.8 (1.7) |
| Total reflections | 2813,494 | 243,367 | 509,675 |
| Unique reflections | 83,133 | 12,402 | 19,264 |
| Completeness (%) | 99.3 (97.4) | 96.2 (97.9) | 97.1 (94.9) |
| Rsym (%) | 5.4 (46.5) | 4.4 (39.4) | 6.1 (46.2) |
| I / σ | 19.9 (2.2) | 24.6 (2.0) | 12.5 (1.5) |
|
| |||
|
Phasing
| |||
| Number of sites | 6 | 44 | |
| Phasing power (acentric/centric) | 1.45 / 0.94 | 1.34/0.96 | |
| Rcullis (acentric/centric) | 0.80/0.90 | 0.87/0.87 | |
| Figure of merit | 0.285 | 0.486 | |
|
| |||
| Refinement | YdaH | ||
|
| |||
| Resolution (Å) | 50 – 2.96 | ||
| Rwork (%) | 20.05 | ||
| Rfree (%) | 24.37 | ||
| Average B-factor (Å2) | 74.70 | ||
| RMSD bond lengths (Å) | 0.009 | ||
| RMSD bond angles (°) | 1.392 | ||
|
| |||
|
Ramachandran plot
| |||
| most favoured (%) | 94.2 | ||
| additional allowed (%) | 5.6 | ||
| generously allowed (%) | 0.2 | ||
| disallowed (%) | 0 | ||