7LKE

X-ray crystal structure of the SARS-CoV-2 main protease in space group C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9687
Spacegroup name	C 1 2 1
Unit cell lengths	111.303, 53.227, 44.381
Unit cell angles	90.00, 101.76, 90.00

Refinement procedure

Resolution	47.830 - 2.690
R-factor	0.2324
Rwork	0.225
R-free	0.29370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtk
RMSD bond length	0.010
RMSD bond angle	1.482
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.690	2.700
Rmerge	0.104
Number of reflections	6591	472
<I/σ(I)>	11.6	1.4
Completeness [%]	92.8
Redundancy	2.9
CC(1/2)	0.982	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M sodium sulphate, 10% PEG 3350, 20 mM HEPES pH 7.5, 15% glycerol