8HHT

Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	114.615, 54.161, 44.390
Unit cell angles	90.00, 102.09, 90.00

Refinement procedure

Resolution	34.000 - 1.950
R-factor	0.1988
Rwork	0.196
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.760	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.046	0.617
Rmeas	0.050	0.677
Rpim	0.020	0.020
Number of reflections	17116	1367
<I/σ(I)>	23.3	3
Completeness [%]	87.3
Redundancy	6.3
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, 25% w/v PEG 3350