7HUG

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-0031501-001 (A71EV2A-x3054)

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	2024-10-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92208
Spacegroup name	C 1 2 1
Unit cell lengths	72.704, 61.675, 32.755
Unit cell angles	90.00, 92.97, 90.00

Refinement procedure

Resolution	36.300 - 1.640
R-factor	0.2379
Rwork	0.236
R-free	0.28020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
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]	36.300	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.144	1.084
Rmeas	0.163	1.224
Rpim	0.075	0.561
Total number of observations	82302	12044
Number of reflections	17745	2582
<I/σ(I)>	8.2	1.3
Completeness [%]	100.0
Redundancy	4.6	4.7
CC(1/2)	0.995	0.399

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