7H48

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 Z1333043510 (A71EV2A-x0586)

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	85.834, 56.281, 32.379
Unit cell angles	90.00, 94.99, 90.00

Refinement procedure

Resolution	47.010 - 1.230
R-factor	0.21052
Rwork	0.209
R-free	0.24607
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.650
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]	47.010	1.250
High resolution limit [Å]	1.230	1.230
Rmerge	0.071	2.147
Rmeas	0.077	2.321
Rpim	0.029	0.873
Total number of observations	302721	15136
Number of reflections	44250	2203
<I/σ(I)>	11.6	0.4
Completeness [%]	99.4
Redundancy	6.8	6.9
CC(1/2)	0.999	0.355

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