7I42

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-0036431-001 (A71EV2A-x4644)

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	2025-01-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92201
Spacegroup name	C 1 2 1
Unit cell lengths	72.598, 61.809, 65.634
Unit cell angles	90.00, 92.94, 90.00

Refinement procedure

Resolution	22.510 - 1.610
R-factor	0.1931
Rwork	0.192
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.900
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]	65.530	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.187	3.254
Rmeas	0.203	3.540
Rpim	0.076	1.377
Total number of observations	260057	11880
Number of reflections	37616	1821
<I/σ(I)>	8.1	0.7
Completeness [%]	100.0
Redundancy	6.9	6.5
CC(1/2)	0.998	0.267

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