9M6T
Crystal structure of SARS-Cov-2 main protease H163A mutant in complex with Pomotrelvir
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 | 2024-06-15 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.147, 101.989, 102.152 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.170 - 1.980 |
| R-factor | 0.191256776983 |
| Rwork | 0.189 |
| R-free | 0.22957 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.908 |
| 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] | 102.150 | 2.030 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.116 | 0.647 |
| Number of reflections | 49291 | 3490 |
| <I/σ(I)> | 6 | |
| Completeness [%] | 99.5 | |
| Redundancy | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1M Na2SO4,24% PEG3350 |
