8QDC
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.006, 98.647, 67.525 |
Unit cell angles | 90.00, 104.42, 90.00 |
Refinement procedure
Resolution | 54.510 - 1.770 |
R-factor | 0.1964 |
Rwork | 0.194 |
R-free | 0.23910 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 0.843 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.510 | 2.000 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.082 | 1.013 |
Rmeas | 0.089 | |
Rpim | 0.034 | 0.404 |
Number of reflections | 39350 | 1968 |
<I/σ(I)> | 12.4 | 1.8 |
Completeness [%] | 92.2 | 64.8 |
Redundancy | 7 | 7.2 |
CC(1/2) | 0.998 | 0.672 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M HEPES and MOPS, 12 % PEG500MME, 6% PEG20000, 200 microM inhibitor, condition MORPHEUS B5 |