7H4L

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 Z760031264 (A71EV2A-x0900)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	72.575, 60.613, 32.350
Unit cell angles	90.00, 92.95, 90.00

Refinement procedure

Resolution	36.270 - 1.590
R-factor	0.21783
Rwork	0.216
R-free	0.25542
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.436
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]	36.240	1.680
High resolution limit [Å]	1.590	1.590
Rmerge	0.176	2.202
Rmeas	0.190	2.392
Rpim	0.072	0.926
Total number of observations	127684	17805
Number of reflections	18831	2747
<I/σ(I)>	5.8	0.8
Completeness [%]	99.7
Redundancy	6.8	6.5
CC(1/2)	0.995	0.445

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