Table 1. Crystallographic data-collection and refinement statistics.
Values in parentheses are for the outer shell.
| Mtr Re | Mtr Ms | |
|---|---|---|
| Data collection | ||
| X-ray source | ID23-2, ESRF | ID30B, ESRF |
| Detector | PILATUS3 2M | EIGER2 X 9M |
| Temperature (K) | 100 | 100 |
| Wavelength (Å) | 0.87311 | 0.91840 |
| Space group | P31 | C2221 |
| a, b, c (Å) | 92.9, 92.9, 100.2 | 51.9, 209.6, 241.9 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 |
| Rotation | Standard | Standard |
| Rotation range per image (°) | 0.1 | 0.2 |
| Total rotation range (°) | 360 | 180 |
| Exposure time per image (s) | 0.025 | 0.02 |
| Flux (photons s−1) | 8.8 × 1010 | 1.1 × 1012 |
| Transmission (%) | 6.2 | 10 |
| Beam size (µm) | 4 × 4 | 10 × 10 |
| Crystal size (µm) | 100 × 50 × 50 | 200 × 30 × 30 |
| Average diffraction-weighted dose (MGy) | 9.7 | 27.0 |
| Mosaicity (°) | 0.09 | 0.17 |
| Resolution range (Å) | 46.5–2.90 (3.08–2.90) | 49.4–4.70 (5.25–4.70) |
| Total No. of reflections | 219051 | 44357 |
| No. of unique reflections | 21492 | 7284 |
| R merge (%) | 20.9 (172.4) | 63.5 (118.3) |
| R p.i.m. (%) | 6.9 (56.1) | 27.8 (51.4) |
| Completeness (%) | 100 (100) | 99.9 (99.9) |
| Multiplicity | 10.2 (10.3) | 6.1 (6.3) |
| 〈I/σ(I)〉 | 10.1 (1.7) | 3.0 (1.6) |
| CC1/2 | 0.997 (0.593) | 0.942 (0.847) |
| Refinement | ||
| R work/R free (%) | 17.7/22.3 | 29.3/33.8 |
| Mean overall B factor (Å2) | 79.0 | 113.0 |
| Wilson B factor (Å2) | 69.0 | 25.8 |
| Asymmetric unit content | Homodimer | Homodimer |
| Protein residues in sequence | 458 | 461 |
| Total modeled residues in asymmetric unit | ||
| Protein residues by chain | A, 458; B, 458 | A, 461; B, 461 |
| Ligands by chain | A, 1 FAD; B, 1 FAD | — |
| Matthews coefficient (Å3 Da−1) | 2.5 | 3.3 |
| Solvent content (%) | 51.1 | 62.9 |
| Ramachandran plot | ||
| Favored (%) | 95.7 | 81.4 |
| Allowed (%) | 4.9 | 14.4 |
| Outliers (%) | — | 4.2 |
| R.m.s.d., bond lengths (Å) | 0.003 | 0.003 |
| R.m.s.d., bond angles (°) | 0.752 | 0.826 |
| Estimated coordinate error (Å) | ||
| Based on Luzzati plot | 0.51 | 1.24 |
| Based on difference between F obs and F calc | 0.55 | 1.23 |
| Based on diffraction-data precision index | 0.38 | 1.57 |
| PDB code | 8qcj | 8qck |