7CBT

The crystal structure of SARS-CoV-2 main protease in complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-03
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.123, 99.746, 60.364
Unit cell angles	90.00, 108.63, 90.00

Refinement procedure

Resolution	28.151 - 2.346
R-factor	0.2156
Rwork	0.209
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.430
High resolution limit [Å]	2.346	2.350
Number of reflections	25910	25881
<I/σ(I)>	2.625
Completeness [%]	99.9
Redundancy	5
CC(1/2)	0.859	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Sodium malonate pH 6.0, 12% w/v Polyethylene glycol 3,350