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 |