7H3K

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 Z71580604 (A71EV2A-x0416)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	86.188, 56.398, 32.418
Unit cell angles	90.00, 94.87, 90.00

Refinement procedure

Resolution	47.140 - 1.280
R-factor	0.20405
Rwork	0.202
R-free	0.23791
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.539
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]	47.150	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.103	2.401
Rmeas	0.111	2.606
Rpim	0.042	1.000
Total number of observations	271100	13012
Number of reflections	39635	1910
<I/σ(I)>	9.8	0.6
Completeness [%]	99.1
Redundancy	6.8	6.8
CC(1/2)	0.997	0.285

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