8RJV
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.655, 53.900, 45.514 |
Unit cell angles | 90.00, 101.70, 90.00 |
Refinement procedure
Resolution | 48.430 - 1.910 |
R-factor | 0.2267 |
Rwork | 0.224 |
R-free | 0.27500 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.003 |
RMSD bond angle | 0.637 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.430 | 2.100 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.114 | 1.239 |
Rpim | 0.048 | 0.603 |
Number of reflections | 15728 | 787 |
<I/σ(I)> | 8 | 1.1 |
Completeness [%] | 89.2 | |
Redundancy | 6.6 | |
CC(1/2) | 0.993 | 0.471 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M MES pH 6.0, 20% PEG 6000, 0.2 M ammonium chloride, 0.4 mM inhibitor |