7H4C

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 Z954606858 (A71EV2A-x0719)

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	72.501, 60.598, 32.333
Unit cell angles	90.00, 92.77, 90.00

Refinement procedure

Resolution	46.470 - 1.370
R-factor	0.18459
Rwork	0.183
R-free	0.21106
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.538
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]	46.470	1.440
High resolution limit [Å]	1.370	1.370
Rmerge	0.090	1.827
Rmeas	0.097	1.982
Rpim	0.036	0.758
Total number of observations	202961	27607
Number of reflections	29242	4162
<I/σ(I)>	10.8	1
Completeness [%]	98.8
Redundancy	6.9	6.6
CC(1/2)	0.999	0.399

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