7H43

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 Z1246465616 (A71EV2A-x0541)

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	86.473, 56.354, 32.466
Unit cell angles	90.00, 95.41, 90.00

Refinement procedure

Resolution	47.150 - 1.130
R-factor	0.19714
Rwork	0.197
R-free	0.20545
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.961
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]	47.160	1.150
High resolution limit [Å]	1.130	1.130
Rmerge	0.095	2.283
Rmeas	0.104	2.573
Rpim	0.040	1.159
Total number of observations	378598	11639
Number of reflections	57099	2518
<I/σ(I)>	13.4	0.6
Completeness [%]	98.4
Redundancy	6.6	4.6
CC(1/2)	0.994	0.328

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