7VU6

The crystal structure of SARS-CoV-2 3CL protease in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-30
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	55.468, 99.229, 58.883
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	55.990 - 1.800
R-factor	0.2267
Rwork	0.224
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.018
RMSD bond angle	1.796
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.990	28.680	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.060	0.019	0.429
Rmeas	0.067	0.022	0.513
Rpim	0.029		0.275
Number of reflections	56021	459	3348
<I/σ(I)>	20.5
Completeness [%]	99.8	96.6	100
Redundancy	5.2	5.3	3.4
CC(1/2)	0.997	0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate