7H3S

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 Z1148165337 (A71EV2A-x0486)

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	86.196, 56.593, 32.441
Unit cell angles	90.00, 94.77, 90.00

Refinement procedure

Resolution	47.260 - 1.240
R-factor	0.19768
Rwork	0.197
R-free	0.21758
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.938
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]	47.290	1.260
High resolution limit [Å]	1.240	1.240
Rmerge	0.133	5.756
Rmeas	0.145	6.277
Rpim	0.058	2.465
Total number of observations	290780	14307
Number of reflections	43650	2182
<I/σ(I)>	12.8	0.8
Completeness [%]	99.0
Redundancy	6.7	6.6
CC(1/2)	0.966	0.276

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