8Y4F
Crystal structure of HCoV 229E main protease in complex with Bofutrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-01-13 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.979191 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.631, 77.028, 77.600 |
| Unit cell angles | 90.00, 91.33, 90.00 |
Refinement procedure
| Resolution | 53.620 - 1.950 |
| R-factor | 0.185522242124 |
| Rwork | 0.183 |
| R-free | 0.22223 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.866 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.660 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.116 | 0.784 |
| Number of reflections | 45420 | 6241 |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 98.8 | |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 20% PEG 6000, 10% DMSO, 15% MPD, 0.1M Tris-HCL, pH 8.5 |
