7H32

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 Z1456069604 (A71EV2A-x0269)

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	2023-10-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	87.053, 57.689, 32.509
Unit cell angles	90.00, 91.70, 90.00

Refinement procedure

Resolution	48.080 - 1.280
R-factor	0.29913
Rwork	0.297
R-free	0.34215
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.051
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]	48.080	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.158	2.746
Rmeas	0.172	2.968
Rpim	0.066	1.114
Total number of observations	276668	13322
Number of reflections	39249	1909
<I/σ(I)>	7.4	0.8
Completeness [%]	94.9
Redundancy	7	7
CC(1/2)	0.981	0.673

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