7CUT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97913
Spacegroup name	C 1 2 1
Unit cell lengths	98.220, 82.650, 51.740
Unit cell angles	90.00, 115.28, 90.00

Refinement procedure

Resolution	44.410 - 1.820
R-factor	0.1848
Rwork	0.182
R-free	0.22320
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]	44.410	1.860
High resolution limit [Å]	1.820	1.820
Number of reflections	60523	1974
<I/σ(I)>	14
Completeness [%]	97.0	99.3
Redundancy	1.9	1.9
CC(1/2)	0.998	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES pH 7.5, 10% w/v PEG6000, 5% v/v MPD