8UH9

Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	113.673, 53.090, 45.774
Unit cell angles	90.00, 101.96, 90.00

Refinement procedure

Resolution	55.600 - 2.067
R-factor	0.19413
Rwork	0.192
R-free	0.24028
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.470
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.600	2.100
High resolution limit [Å]	2.067	2.067
Rpim	0.108
Number of reflections	16462	783
<I/σ(I)>	5.98	0.26
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)		0.280

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.4 M Sodium acetate trihydrate, pH 5.8, 30% PEG 400, 3% DMSO