7H3W

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 Z1201620232 (A71EV2A-x0514)

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	86.629, 56.969, 64.571
Unit cell angles	90.00, 94.18, 90.00

Refinement procedure

Resolution	43.240 - 1.300
R-factor	0.20765
Rwork	0.206
R-free	0.23711
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.691
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]	43.230	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.113	2.847
Rmeas	0.124	3.088
Rpim	0.049	1.181
Total number of observations	510960	25650
Number of reflections	74181	3739
<I/σ(I)>	11.1	0.6
Completeness [%]	96.4
Redundancy	6.9	6.9
CC(1/2)	0.976	0.241

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