7H35

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 Z1685106505 (A71EV2A-x0309)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	85.862, 56.170, 32.203
Unit cell angles	90.00, 95.05, 90.00

Refinement procedure

Resolution	27.120 - 1.800
R-factor	0.24372
Rwork	0.241
R-free	0.30109
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.468
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]	27.110	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.205	2.279
Rmeas	0.223	2.483
Rpim	0.085	0.968
Total number of observations	97017	5236
Number of reflections	13767	797
<I/σ(I)>	5.6	0.5
Completeness [%]	97.4
Redundancy	7	6.6
CC(1/2)	0.983	0.225

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