7H4B

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 Z94597856 (A71EV2A-x0717)

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	85.809, 56.355, 32.265
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	47.060 - 1.390
R-factor	0.24907
Rwork	0.247
R-free	0.29682
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.508
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]	47.060	1.460
High resolution limit [Å]	1.390	1.390
Rmerge	0.110	1.919
Rmeas	0.119	2.068
Rpim	0.044	0.765
Total number of observations	213967	30522
Number of reflections	30114	4284
<I/σ(I)>	8.1	1
Completeness [%]	96.9
Redundancy	7.1	7.1
CC(1/2)	0.998	0.486

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