7VTH

The crystal structure of SARS-CoV-2 3CL protease in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-30
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	44.411, 54.270, 114.497
Unit cell angles	90.00, 99.42, 90.00

Refinement procedure

Resolution	112.950 - 2.000
R-factor	0.2077
Rwork	0.205
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.013
RMSD bond angle	1.576
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]	112.950	28.240	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.090	0.044	0.277
Rmeas	0.106	0.054	0.349
Rpim	0.055	0.032	0.209
Total number of observations		1018	6726
Number of reflections	36330	394	2625
<I/σ(I)>	8.6	14.7	3.3
Completeness [%]	99.5	91.9	98.9
Redundancy	3.5	2.6	2.6
CC(1/2)	0.995	0.997	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium citrate tribasic pH 7.0, 20% (w/v) PEG 3350