6XB1
Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: 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 | 2020-05-04 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 44.830, 53.890, 113.588 |
| Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
| Resolution | 27.940 - 1.800 |
| R-factor | 0.1608 |
| Rwork | 0.159 |
| R-free | 0.20190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.090 |
| 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] | 27.940 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rpim | 0.031 | 0.318 |
| Number of reflections | 23518 | 1183 |
| <I/σ(I)> | 10 | 1.6 |
| Completeness [%] | 94.8 | 83.5 |
| Redundancy | 3.2 | |
| CC(1/2) | 0.990 | 0.796 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | BIS-TRIS pH=6.5, 20% PEG3350 |
