7H3H

Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z57472297 (A71EV2A-x0395)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	86.767, 57.719, 32.500
Unit cell angles	90.00, 92.51, 90.00

Refinement procedure

Resolution	48.040 - 1.410
R-factor	0.28031
Rwork	0.277
R-free	0.33788
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.440
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.070	1.440
High resolution limit [Å]	1.410	1.410
Rmerge	0.166	5.902
Rmeas	0.180	6.379
Rpim	0.068	2.397
Total number of observations	210019	10441
Number of reflections	30555	1489
<I/σ(I)>	6	0.2
Completeness [%]	99.0
Redundancy	6.9	7
CC(1/2)	0.997	0.274

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