7H3Z

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 Z1216861874 (A71EV2A-x0525)

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)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	86.088, 56.539, 32.421
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	47.200 - 1.190
R-factor	0.17392
Rwork	0.173
R-free	0.18889
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.065
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]	47.190	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.135	2.732
Rmeas	0.146	2.965
Rpim	0.055	1.137
Total number of observations	336355	16503
Number of reflections	49334	2446
<I/σ(I)>	9.2	0.7
Completeness [%]	99.4
Redundancy	6.8	6.7
CC(1/2)	0.998	0.369

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