9M6Q
Crystal structure of SARS-Cov-2 main protease S46F 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 S 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.366, 53.425, 112.309 |
| Unit cell angles | 90.00, 101.55, 90.00 |
Refinement procedure
| Resolution | 55.020 - 1.950 |
| R-factor | 0.209338539628 |
| Rwork | 0.206 |
| R-free | 0.27137 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.937 |
| 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] | 110.030 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.164 | 0.324 |
| Number of reflections | 39258 | 2653 |
| <I/σ(I)> | 6.7 | |
| Completeness [%] | 99.3 | |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.12~0.21M PEG3350,20%~24%Na2SO4 |
