7H4O

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 NCL-00024665 (A71EV2A-x1019)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	72.117, 60.498, 32.292
Unit cell angles	90.00, 92.50, 90.00

Refinement procedure

Resolution	46.330 - 2.200
R-factor	0.23744
Rwork	0.235
R-free	0.30070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.347
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]	46.330	2.300
High resolution limit [Å]	2.190	2.190
Rmerge	0.405	2.673
Rmeas	0.440	2.913
Rpim	0.169	1.140
Total number of observations	47174	6120
Number of reflections	6896	948
<I/σ(I)>	4.3	0.8
Completeness [%]	95.1
Redundancy	6.8	6.5
CC(1/2)	0.854	0.784

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