8YWZ
Crystal structure of SARS-Cov-2 main protease H163A mutant 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 | 2024-01-24 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.830, 102.800, 102.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.630 - 1.910 |
| R-factor | 0.197518073126 |
| Rwork | 0.196 |
| R-free | 0.23287 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.864 |
| 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] | 32.060 | 1.960 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.152 | 1.052 |
| Number of reflections | 56046 | 3684 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 99.1 | |
| Redundancy | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1M Na2SO4,24% PEG3350 |
