8Y4H
Crystal structure of SARS-Cov-2 main protease K90R 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 | 2024-01-13 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979191 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.508, 98.691, 58.955 |
| Unit cell angles | 90.00, 108.35, 90.00 |
Refinement procedure
| Resolution | 46.320 - 1.930 |
| R-factor | 0.180289204374 |
| Rwork | 0.178 |
| R-free | 0.21782 |
| 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] | 98.690 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.064 | 0.133 |
| Number of reflections | 44976 | 3061 |
| <I/σ(I)> | 15.8 | |
| Completeness [%] | 99.2 | |
| Redundancy | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.12~0.21M PEG3350,20%~24%Na2SO4 |
