7H4U

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 Z315923746 (A71EV2A-x1109)

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	72.362, 60.886, 32.471
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	46.550 - 1.860
R-factor	0.2167
Rwork	0.215
R-free	0.25176
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.292
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]	46.540	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.217	1.893
Rmeas	0.234	2.074
Rpim	0.087	0.832
Total number of observations	83524	4234
Number of reflections	11829	714
<I/σ(I)>	7	0.7
Completeness [%]	99.5
Redundancy	7.1	5.9
CC(1/2)	0.994	0.366

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