8RJZ
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 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 P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.883, 88.574, 102.166 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.920 - 1.700 |
R-factor | 0.1964 |
Rwork | 0.195 |
R-free | 0.23380 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.069 |
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] | 66.920 | 1.900 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.165 | 1.585 |
Rpim | 0.047 | 0.440 |
Number of reflections | 42154 | 2108 |
<I/σ(I)> | 10.6 | 1.7 |
Completeness [%] | 94.4 | 70.6 |
Redundancy | 13.5 | 13.9 |
CC(1/2) | 0.998 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.2 M sodium nitrate, 0.1 M Bis-Tris propane pH 6.5, 20% PEG 3350, 0.4 mM inhibitor |