8Q71
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67
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 | 2023-07-16 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.301, 211.631, 62.947 |
Unit cell angles | 90.00, 110.67, 90.00 |
Refinement procedure
Resolution | 105.800 - 2.322 |
R-factor | 0.2324 |
Rwork | 0.227 |
R-free | 0.29010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.792 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.815 | 2.618 |
High resolution limit [Å] | 2.322 | 2.322 |
Rmerge | 0.275 | 1.347 |
Rmeas | 0.310 | 1.505 |
Rpim | 0.141 | 0.660 |
Number of reflections | 31387 | 1569 |
<I/σ(I)> | 5.184 | 1.195 |
Completeness [%] | 0.7 | 0.1119 |
Redundancy | 4.8 | |
CC(1/2) | 0.976 | 0.462 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 289 | 0.1M MES pH6.0, 20% PEG6000, 0.2M Ammonium chloride, 0.4 M GC67 |