7CUU

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-13
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.979150
Spacegroup name	P 1
Unit cell lengths	47.281, 54.971, 59.459
Unit cell angles	114.71, 99.87, 90.45

Refinement procedure

Resolution	32.520 - 1.680
R-factor	0.1657
Rwork	0.165
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.398	1.684
High resolution limit [Å]	1.676	1.676
Number of reflections	58768	2904
<I/σ(I)>	6.1
Completeness [%]	95.8
Redundancy	1.8
CC(1/2)	0.810	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES pH 7.5, 10% w/v PEG4000, 5% v/v Isopropanol