7H54

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 Z57473948 (A71EV2A-x1292)

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	2024-02-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	86.070, 56.598, 64.481
Unit cell angles	90.00, 94.68, 90.00

Refinement procedure

Resolution	42.930 - 1.100
R-factor	0.17619
Rwork	0.175
R-free	0.19428
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.720
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]	42.890	1.160
High resolution limit [Å]	1.100	1.100
Rmerge	0.068	1.300
Rmeas	0.073	1.465
Rpim	0.028	0.662
Total number of observations	784342	62093
Number of reflections	119294	13221
<I/σ(I)>	10.9	0.9
Completeness [%]	94.7
Redundancy	6.6	4.7
CC(1/2)	0.999	0.511

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