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 |