8W3C

Crystal Structure of Enterovirus 68 3C Protease with AG7088 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	56.431, 56.431, 170.482
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.120 - 1.970
R-factor	0.2097
Rwork	0.208
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.258
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]	32.120	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.023	0.310
Number of reflections	22963	2280
<I/σ(I)>	11.4	1.4
Completeness [%]	99.3	99.9
Redundancy	2	2
CC(1/2)	1.000	0.956

Crystallization Conditions

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