8HVV
Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF07304814
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 | 55.290, 98.646, 59.499 |
| Unit cell angles | 90.00, 108.18, 90.00 |
Refinement procedure
| Resolution | 35.960 - 1.950 |
| R-factor | 0.200699574771 |
| Rwork | 0.199 |
| R-free | 0.23797 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.870 |
| 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] | 35.960 | 2.070 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.058 | 0.340 |
| Number of reflections | 41127 | 7026 |
| <I/σ(I)> | 15.3 | |
| Completeness [%] | 93.5 | |
| Redundancy | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 21% PEG3350, 0.1M Na2SO4 |
