7RFW
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 | 2020-10-06 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.620, 53.100, 45.460 |
Unit cell angles | 90.00, 102.61, 90.00 |
Refinement procedure
Resolution | 55.930 - 1.729 |
R-factor | 0.1963 |
Rwork | 0.195 |
R-free | 0.22740 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
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] | 55.930 | 1.878 |
High resolution limit [Å] | 1.729 | 1.730 |
Number of reflections | 19549 | 978 |
<I/σ(I)> | 10.5 | |
Completeness [%] | 69.8 | |
Redundancy | 3.3 | |
CC(1/2) | 0.998 | 0.426 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25.0% w/v PEG1500, 0.1 M MMT, pH 6.0 |