8FIG
Room-temperature X-ray structure of SARS-CoV-2 main protease double mutant E290A/R298A in complex with GC373
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-07-28 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 52.243, 80.730, 92.547 |
Unit cell angles | 90.00, 95.65, 90.00 |
Refinement procedure
Resolution | 23.900 - 1.750 |
R-factor | 0.1657 |
Rwork | 0.165 |
R-free | 0.18470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.804 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.710 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.065 | 0.635 |
Number of reflections | 36987 | 3583 |
<I/σ(I)> | 18.7 | |
Completeness [%] | 95.9 | 92.8 |
Redundancy | 5.5 | 4.7 |
CC(1/2) | 0.996 | 0.580 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 7.0, microseeding |