6XHU
Room temperature X-ray crystallography reveals oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: Insights for enzyme mechanism and drug design
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 | P 1 21 1 |
| Unit cell lengths | 45.285, 54.911, 114.936 |
| Unit cell angles | 90.00, 101.22, 90.00 |
Refinement procedure
| Resolution | 22.640 - 1.800 |
| R-factor | 0.2044 |
| Rwork | 0.202 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.275 |
| 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] | 28.180 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rpim | 0.612 | |
| Number of reflections | 51125 | 2867 |
| <I/σ(I)> | 0.026 | 1.3 |
| Completeness [%] | 99.2 | 94.5 |
| Redundancy | 4 | 2.4 |
| CC(1/2) | 0.985 | 0.615 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 18% PEG 3350, 0.1 M BisTris pH 6.0 |
