8HVX
Crystal structure of SARS-Cov-2 main protease Y54C 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 | 55.159, 99.346, 59.802 |
| Unit cell angles | 90.00, 107.51, 90.00 |
Refinement procedure
| Resolution | 49.670 - 1.750 |
| R-factor | 0.216983486007 |
| Rwork | 0.216 |
| R-free | 0.23643 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.911 |
| 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] | 49.670 | 1.850 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.045 | 0.591 |
| Number of reflections | 61385 | 8909 |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 99.7 | |
| Redundancy | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium malonate pH 7.0, 20% w/v Polyethylene glycol 3,350 |
