7H42

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 Z124039706 (A71EV2A-x0540)

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	86.611, 56.422, 32.444
Unit cell angles	90.00, 95.39, 90.00

Refinement procedure

Resolution	47.210 - 1.240
R-factor	0.17392
Rwork	0.173
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.828
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]	47.240	1.260
High resolution limit [Å]	1.240	1.240
Rmerge	0.145	4.276
Rmeas	0.158	4.623
Rpim	0.060	1.738
Total number of observations	299827	15824
Number of reflections	43644	2285
<I/σ(I)>	13.1	0.9
Completeness [%]	99.0
Redundancy	6.9	6.9
CC(1/2)	0.986	0.375

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