8HBK

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	97.093, 82.528, 51.526
Unit cell angles	90.00, 115.13, 90.00

Refinement procedure

Resolution	41.260 - 1.800
R-factor	0.1936
Rwork	0.191
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vth
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.260	41.260	1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.047	0.023	1.055
Rmeas	0.051	0.025	1.144
Total number of observations	226751
Number of reflections	33481	1312	5475
<I/σ(I)>	20.48	67.11	1.85
Completeness [%]	97.8	98.1	99.8
Redundancy	6.773	6.133	6.809
CC(1/2)	1.000	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.1 M Tris pH 7.0, 16% v/v ethylene glycol, 8% w/v PEG 8,000