8W3M

Crystal Structure of Enterovirus 68 3C Protease with AG7404 at 1.97 Angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9
Spacegroup name	P 31 2 1
Unit cell lengths	56.491, 56.491, 170.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.160 - 1.970
R-factor	0.2073
Rwork	0.206
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.160	2.060
High resolution limit [Å]	1.970	1.970
Rmerge	0.023	0.141
Number of reflections	23046	2663
<I/σ(I)>	15	4
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293.15	0.07M Sodium Acetate PEG4000 6-15% Glycerol 10-35%