7RFS
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 | 2021-02-02 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.200, 53.030, 45.680 |
Unit cell angles | 90.00, 102.52, 90.00 |
Refinement procedure
Resolution | 55.740 - 1.910 |
R-factor | 0.2175 |
Rwork | 0.215 |
R-free | 0.26040 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.740 | 2.120 |
High resolution limit [Å] | 1.910 | 1.910 |
Number of reflections | 13776 | 689 |
<I/σ(I)> | 10.7 | |
Completeness [%] | 66.1 | |
Redundancy | 3.4 | |
CC(1/2) | 0.997 | 0.493 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25.0% w/v PEG1500, 0.1 M MIB, pH 6.0 |