6XCH
Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Leupeptin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2020-06-01 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 46.586, 53.307, 113.275 |
| Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
| Resolution | 27.800 - 2.200 |
| R-factor | 0.1992 |
| Rwork | 0.197 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.645 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.430 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rpim | 0.060 | 0.433 |
| Number of reflections | 13712 | 1143 |
| <I/σ(I)> | 6.3 | 1.9 |
| Completeness [%] | 98.3 | 97.5 |
| Redundancy | 3.4 | |
| CC(1/2) | 0.992 | 0.666 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | BIS-TRIS pH=6.5, 20% PEG3350 |
