7HUY

Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0031947-001 (A71EV2A-x3229)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92209
Spacegroup name	C 1 2 1
Unit cell lengths	72.790, 61.560, 32.792
Unit cell angles	90.00, 92.72, 90.00

Refinement procedure

Resolution	46.980 - 1.790
R-factor	0.2285
Rwork	0.226
R-free	0.28070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.970	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.195	2.102
Rmeas	0.211	2.283
Rpim	0.080	0.879
Total number of observations	94592	5299
Number of reflections	13436	788
<I/σ(I)>	7.4	0.8
Completeness [%]	98.2
Redundancy	7	6.7
CC(1/2)	0.981	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.05	293.15	0.1 M MES, pH 6.05, 16 % PEG 20,000