7L12
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14
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 | 2020-10-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.918, 54.020, 44.516 |
Unit cell angles | 90.00, 101.26, 90.00 |
Refinement procedure
Resolution | 56.840 - 1.800 |
R-factor | 0.194 |
Rwork | 0.191 |
R-free | 0.24910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.844 | 1.910 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 47079 | 7310 |
<I/σ(I)> | 8.27 | |
Completeness [%] | 95.2 | |
Redundancy | 2.635 | |
CC(1/2) | 0.989 | 0.646 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.10% w/v n-Octyl-b-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3,350 |