8V7T
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2022-03-24 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.213, 71.256, 80.543 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.780 - 1.800 |
| R-factor | 0.1439 |
| Rwork | 0.142 |
| R-free | 0.17830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.496 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.540 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.049 | 0.175 |
| Number of reflections | 33889 | 3393 |
| <I/σ(I)> | 36.6 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.3 | 4.8 |
| CC(1/2) | 0.994 | 0.969 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 20-22% PEG3350, 0.1 M Bis-Tris pH 6.5 |
