29DA

Crystal structure of enterovirus D68-3Cpro in complex with RK-496

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-01-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 31 2 1
Unit cell lengths	56.210, 56.210, 170.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.679 - 2.080
Rwork	0.200
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.775
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.680	2.154
High resolution limit [Å]	2.080	2.080
Number of reflections	19582	1930
<I/σ(I)>	15.07
Completeness [%]	99.9
Redundancy	9.8
CC(1/2)	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris-HCl pH 8, 0.2 M Ammonium acetate, 25% PEG 3350