7EN8

Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-02
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	P 21 21 21
Unit cell lengths	54.830, 67.859, 167.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.000 - 1.830
R-factor	0.2265
Rwork	0.225
R-free	0.27370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	CrysalisPro (1.171.40.73a)
Data scaling software	CrysalisPro (1.171.40.73a)
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000	1.895
High resolution limit [Å]	1.830	1.830
Rmerge	0.125	0.377
Rmeas	0.143	0.462
Rpim	0.068	0.260
Number of reflections	55659	5444
<I/σ(I)>	21.7	1.96
Completeness [%]	99.3
Redundancy	4
CC(1/2)	0.984	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	1.5% v/v Tacsimate pH 4.0, 0.1 M sodium acetate trihydrate pH 4.6, 20% w/v polyethylene glycol 3,350