8HZR
Crystal structure of SARS-Cov-2 main protease S46F 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 | 2023-01-02 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.028, 102.316, 103.299 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.100 - 1.920 |
| R-factor | 0.209573701802 |
| Rwork | 0.208 |
| R-free | 0.24237 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.031 |
| 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] | 46.100 | 2.020 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.064 | 0.654 |
| Number of reflections | 53681 | 7891 |
| <I/σ(I)> | 22.8 | |
| Completeness [%] | 95.8 | |
| Redundancy | 11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 21% PEG3350, 0.1M Na2SO4 |
