7H4S

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 Z1415893881 (A71EV2A-x1084)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	85.898, 56.566, 32.427
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	42.800 - 1.130
R-factor	0.171
Rwork	0.170
R-free	0.18822
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.795
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]	42.770	1.190
High resolution limit [Å]	1.130	1.130
Rmerge	0.084	1.586
Rmeas	0.091	1.752
Rpim	0.035	0.729
Total number of observations	383537	42705
Number of reflections	57090	7753
<I/σ(I)>	10	0.9
Completeness [%]	98.5
Redundancy	6.7	5.5
CC(1/2)	0.998	0.518

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