7RFU
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 98 |
Detector technology | PIXEL |
Collection date | 2021-03-24 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.761, 53.480, 45.910 |
Unit cell angles | 90.00, 102.17, 90.00 |
Refinement procedure
Resolution | 55.600 - 2.498 |
R-factor | 0.2099 |
Rwork | 0.207 |
R-free | 0.27610 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.030 |
Data reduction software | autoPROC |
Data scaling software | STARANISO |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.600 | 2.720 |
High resolution limit [Å] | 2.500 | 2.500 |
Number of reflections | 6299 | 316 |
<I/σ(I)> | 9.7 | |
Completeness [%] | 66.2 | |
Redundancy | 3.4 | |
CC(1/2) | 0.998 | 0.246 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25.0% w/v PEG1500, 0.1 M MMT, pH 8.0 |