Table 1.
Data collection and refinement statistics.
| Data collection | ||
| Beamline | SOLEIL Proxima2 | SOLEIL Proxima1 |
| PDB ID | 7NYJ | 7NZA |
| Space group | P3221 | P21 |
| Cell parameters, a, b, c (Å), γ/β (°) | 53.8, 53.8, 91.7 γ = 120° | 31.6, 113.0, 41.8 β = 98.95° |
| Wavelength (Å) | 0.98011 | 0.97856 |
| Resolution (Å) | 46.6–1.81 (1.95–1.81) | 40.09–1.20 (1.27–1.20) |
| Rmergea (%) | 7.95 (110) | 6.5 (88.5) |
| Mean((I)/sd(I))a | 13.26 (1.87) | 13.15 (1.19) |
| cc(1/2) | 99.9 (76.3) | 99.8 (78.8) |
| No. of observationsa | 284,352 (57,758) | 634,776 (86,086) |
| No. of unique reflectionsa | 13,957 (2889) | 87,891 (13,358) |
| Completenessa (%) | 100.0 (100.0) | 97.2 (91.4) |
| Multiplicitya | 20.4 (20.0) | 7.0 (6.4) |
| Refinement | ||
| Resolution (Å) | 46.59–1.81 (1.857–1.810) | 38.8–1.20 (1.23–1.20) |
| No. of reflectionsa | 13,827 (1009) | 83,470 (5555) |
| atoms:protein/ligands/solvent | 2289/36/393 | 2325/36/340 |
| No. of test set reflections | 728 (53) | 4402 (308) |
| Rwork/Rfreea (%) | 18.6 (28.6)/22.6 (31.0) | 18.0 (33.0)/20.1(34.1) |
| rmsd bonds (Å)/angles (°) | 0.015/1.83 | 0.018/2.20 |
| B-factors (Å2) | 40.5 | 19.0 |
| Ramachandran: favored/allowed (%) | 98.5/1.5 | 96.0/4.0 |
aRefers to the highest-resolution bin.