9MCK
Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with Leritrelvir
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 | 2024-09-13 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.357, 97.374, 58.284 |
| Unit cell angles | 90.00, 108.12, 90.00 |
Refinement procedure
| Resolution | 45.490 - 1.820 |
| R-factor | 0.191440575168 |
| Rwork | 0.190 |
| R-free | 0.22791 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.961 |
| 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] | 48.690 | 1.870 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.077 | 0.240 |
| Number of reflections | 50742 | 3704 |
| <I/σ(I)> | 14.3 | |
| Completeness [%] | 98.3 | |
| Redundancy | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.12M-0.21M Na2SO4, 20%-24% PEG3350 |
