7C8R

Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
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	104.390, 104.390, 90.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.170 - 2.300
Rwork	0.200
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zu4
RMSD bond length	0.008
RMSD bond angle	1.625
Data reduction software	HKL-3000
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	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	13388	1310
<I/σ(I)>	22.9
Completeness [%]	99.8
Redundancy	11.6
CC(1/2)	0.920	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	10% PEG 4000, 0.1 M sodium acetate trihydrate, pH 4.0.