7H3U

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 Z1198158918 (A71EV2A-x0497)

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	72.583, 60.851, 32.330
Unit cell angles	90.00, 92.93, 90.00

Refinement procedure

Resolution	46.610 - 1.310
R-factor	0.21419
Rwork	0.213
R-free	0.24125
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.523
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]	46.590	1.330
High resolution limit [Å]	1.310	1.310
Rmerge	0.086	2.548
Rmeas	0.092	2.752
Rpim	0.034	1.030
Total number of observations	230945	11124
Number of reflections	32636	1586
<I/σ(I)>	12.9	0.5
Completeness [%]	96.9
Redundancy	7.1	7
CC(1/2)	0.999	0.244

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