Table 1.
Data Collection and Refinement Statistics
| DotBL | DotBY | |
|---|---|---|
| Wavelength | 0.97625 | 0.97626 |
| Resolution range | 36.04–3.19 (3.31–3.19) | 40.57–2.75 (2.85–2.75) |
| Space group | P 1 | P 1 |
| Unit cell (a, b, c, α, β, γ) | 109.2, 109.3, 119.8, 83.7, 86.6, 60.7 | 83.0, 93.6, 109.9, 103.9, 102.0, 99.9 |
| Total reflections | 273,289 (25,672) | 269,969 (24,532) |
| Unique reflections | 78,104 (7,560) | 77,292 (7,305) |
| Multiplicity | 3.5 (3.4) | 3.5 (3.4) |
| Completeness (%) | 98.0 (95.3) | 97.8 (91.5) |
| Mean I/sigma (I) | 6.95 (0.84) | 10.33 (1.61) |
| Wilson B‐factor (Å2) | 102.40 | 69.97 |
| R‐meas | 0.2246 (3.094) | 0.1008 (0.8582) |
| CC1/2 | 0.99 (0.245) | 0.996 (0.656) |
| Reflections used in refinement | 78,095 (7,560) | 77,292 (7,305) |
| R‐work | 0.2333 | 0.2546 |
| R‐free | 0.2613 | 0.2961 |
| CC (work) | 0.930 (0.384) | 0.937 (0.601) |
| CC (free) | 0.925 (0.342) | 0.948 (0.624) |
| Number of nonhydrogen atoms | 34,670 | 18,021 |
| Macromolecules | 34,610 | 18,021 |
| Ligands | 60 | 0 |
| Protein residues | 4,420 | 2,313 |
| Rmsd (bonds, Å) | 0.016 | 0.013 |
| Rmsd (angles, deg) | 1.53 | 1.13 |
| Ramachandran favored (%) | 95 | 94 |
| Ramachandran allowed (%) | 4.4 | 5 |
| Ramachandran outliers (%) | 0.6 | 1 |
| Rotamer outliers (%) | 6.2 | 12 |
| Clashscore | 41.13 | 53.71 |
| Average B‐factor (Å2) | 67.74 | 44.31 |
| Macromolecules (Å2) | 67.71 | 44.31 |
| Ligands (Å2) | 83.87 | – |
| Number of TLS groups | 12 | 6 |
Statistics for the highest‐resolution shell are shown in parentheses.