7N44
Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.895, 53.309, 44.911 |
Unit cell angles | 90.00, 101.89, 90.00 |
Refinement procedure
Resolution | 57.190 - 1.940 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.21850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.190 | 2.060 |
High resolution limit [Å] | 1.940 | 1.941 |
Number of reflections | 37866 | 5829 |
<I/σ(I)> | 12.79 | |
Completeness [%] | 96.7 | |
Redundancy | 3.55536482953 | |
CC(1/2) | 0.997 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.15 M DL-malic acid, pH 7.0, 0.1 M imidazole, pH 7.0, 22% v/v PEG550 MME |