7LKE
X-ray crystal structure of the SARS-CoV-2 main protease in space group C2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9687 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.303, 53.227, 44.381 |
| Unit cell angles | 90.00, 101.76, 90.00 |
Refinement procedure
| Resolution | 47.830 - 2.690 |
| R-factor | 0.2324 |
| Rwork | 0.225 |
| R-free | 0.29370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wtk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.482 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19rc5_4047) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.690 | 2.700 |
| Rmerge | 0.104 | |
| Number of reflections | 6591 | 472 |
| <I/σ(I)> | 11.6 | 1.4 |
| Completeness [%] | 92.8 | |
| Redundancy | 2.9 | |
| CC(1/2) | 0.982 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2 M sodium sulphate, 10% PEG 3350, 20 mM HEPES pH 7.5, 15% glycerol |
