7H4Y

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 Z362043378 (A71EV2A-x1146)

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)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	72.147, 60.656, 32.202
Unit cell angles	90.00, 92.71, 90.00

Refinement procedure

Resolution	36.060 - 2.750
R-factor	0.18723
Rwork	0.185
R-free	0.25384
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.421
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]	36.030	2.890
High resolution limit [Å]	2.750	2.750
Rmerge	0.296	0.952
Rmeas	0.335	1.086
Rpim	0.155	0.513
Total number of observations	16659	2587
Number of reflections	3481	534
<I/σ(I)>	3.9	2
Completeness [%]	94.5
Redundancy	4.8	4.8
CC(1/2)	0.933	0.469

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