7H30

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 Z437516460 (A71EV2A-x0237)

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)	0.94056
Spacegroup name	C 1 2 1
Unit cell lengths	86.400, 56.440, 64.710
Unit cell angles	90.00, 94.43, 90.00

Refinement procedure

Resolution	38.920 - 1.340
R-factor	0.18782
Rwork	0.186
R-free	0.22051
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.703
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]	38.890	1.370
High resolution limit [Å]	1.340	1.340
Rmerge	0.087	2.534
Rmeas	0.095	2.751
Rpim	0.036	1.058
Total number of observations	470955	32938
Number of reflections	69096	5071
<I/σ(I)>	10.5	0.7
Completeness [%]	99.2
Redundancy	6.8	6.5
CC(1/2)	0.999	0.288

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