7HUR

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-0031772-001 (A71EV2A-x3201)

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	73.872, 61.490, 32.732
Unit cell angles	90.00, 92.70, 90.00

Refinement procedure

Resolution	36.900 - 2.543
R-factor	0.2228
Rwork	0.219
R-free	0.30590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
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]	36.890	2.680
High resolution limit [Å]	2.540	2.540
Rmerge	0.179	0.844
Rmeas	0.204	0.986
Rpim	0.095	0.495
Total number of observations	19546	2130
Number of reflections	4770	669
<I/σ(I)>	6	1.4
Completeness [%]	97.8
Redundancy	4.1	3.2
CC(1/2)	0.980	0.652

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