8FIG
Room-temperature X-ray structure of SARS-CoV-2 main protease double mutant E290A/R298A in complex with GC373
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-07-28 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.243, 80.730, 92.547 |
| Unit cell angles | 90.00, 95.65, 90.00 |
Refinement procedure
| Resolution | 23.900 - 1.750 |
| R-factor | 0.1657 |
| Rwork | 0.165 |
| R-free | 0.18470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.804 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.710 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.065 | 0.635 |
| Number of reflections | 36987 | 3583 |
| <I/σ(I)> | 18.7 | |
| Completeness [%] | 95.9 | 92.8 |
| Redundancy | 5.5 | 4.7 |
| CC(1/2) | 0.996 | 0.580 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 7.0, microseeding |
