8HQJ
Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with inhibitor YH-53
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 X 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.597, 99.456, 59.795 |
| Unit cell angles | 90.00, 108.13, 90.00 |
Refinement procedure
| Resolution | 52.860 - 1.740 |
| R-factor | 0.206152026638 |
| Rwork | 0.205 |
| R-free | 0.23567 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.898 |
| 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] | 56.830 | 1.840 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.063 | 0.702 |
| Number of reflections | 58120 | 9161 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 92.4 | |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |
