7H40

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 Z1217131798 (A71EV2A-x0526)

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	2023-10-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	86.244, 56.467, 32.382
Unit cell angles	90.00, 94.71, 90.00

Refinement procedure

Resolution	47.190 - 1.320
R-factor	0.236
Rwork	0.235
R-free	0.25289
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.535
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]	47.190	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.117	3.215
Rmeas	0.127	3.483
Rpim	0.048	1.324
Total number of observations	249101	12299
Number of reflections	35927	1820
<I/σ(I)>	13.7	0.8
Completeness [%]	98.7
Redundancy	6.9	6.8
CC(1/2)	0.988	0.147

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