7E18

Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2020-11-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98000
Spacegroup name	C 1 2 1
Unit cell lengths	95.154, 82.673, 51.599
Unit cell angles	90.00, 114.05, 90.00

Refinement procedure

Resolution	29.950 - 1.650
R-factor	0.1848
Rwork	0.184
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2f
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.120	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.052	0.829
Number of reflections	43677	6390
<I/σ(I)>	20.8
Completeness [%]	99.3
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	30%(w/v) PEG4000, 0.1 M sodium acetate pH 4.6, 0.2 M ammonium acetate