9VKK

Crystal structure of EV71 3C protease in complex with bofutrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97861
Spacegroup name	C 1 2 1
Unit cell lengths	78.205, 46.617, 51.920
Unit cell angles	90.00, 106.64, 90.00

Refinement procedure

Resolution	28.920 - 2.300
R-factor	0.1699
Rwork	0.167
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.276
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.580	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	7508	767
<I/σ(I)>	12.3
Completeness [%]	93.0
Redundancy	4.5
CC(1/2)	0.995	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Trimethylamine N-oxide dihydrate, 0.1 M Tris (pH 8.5), 20% Polyethylene glycol monomethyl ether 2,000