7C8T

Complex Structure of SARS-CoV-2 3CL Protease with TG-0205221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	120
Detector technology	CCD
Collection date	2020-03-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	104.420, 104.420, 89.888
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.170 - 2.050
Rwork	0.184
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zu4
RMSD bond length	0.014
RMSD bond angle	1.904
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	18754	1826
<I/σ(I)>	39.5
Completeness [%]	99.9
Redundancy	18.2
CC(1/2)	0.960	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	14% PEG 1,000, 0.1 M citric acid, pH 3.5.