8HVL
Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF07321332
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-03 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.080, 98.650, 59.101 |
| Unit cell angles | 90.00, 108.31, 90.00 |
Refinement procedure
| Resolution | 49.310 - 1.450 |
| R-factor | 0.205301642143 |
| Rwork | 0.204 |
| R-free | 0.23024 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.422 |
| 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] | 49.330 | 1.530 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.037 | 0.414 |
| Number of reflections | 104114 | 14836 |
| <I/σ(I)> | 20.4 | |
| Completeness [%] | 98.3 | |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12M-0.21M Na2SO4, 20%-24% PEG3350 |
