7RN4
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-03-26 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5406 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 52.535, 81.696, 91.586 |
Unit cell angles | 90.00, 95.32, 90.00 |
Refinement procedure
Resolution | 25.280 - 1.850 |
R-factor | 0.1668 |
Rwork | 0.166 |
R-free | 0.18970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ltj |
RMSD bond length | 0.007 |
RMSD bond angle | 0.817 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.850 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.047 | 0.416 |
Rpim | 0.025 | 0.252 |
Number of reflections | 32349 | 3156 |
<I/σ(I)> | 24.07 | 2.36 |
Completeness [%] | 98.2 | 95.8 |
Redundancy | 4.5 | 3.5 |
CC(1/2) | 0.993 | 0.818 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |