7H3T

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 Z1154747269 (A71EV2A-x0488)

This is a non-PDB format compatible entry.

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	86.406, 56.566, 32.419
Unit cell angles	90.00, 94.84, 90.00

Refinement procedure

Resolution	47.280 - 1.200
R-factor	0.21016
Rwork	0.209
R-free	0.23554
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.771
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]	47.280	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.086	2.741
Rmeas	0.093	2.963
Rpim	0.035	1.114
Total number of observations	331276	15614
Number of reflections	48152	2259
<I/σ(I)>	12	0.4
Completeness [%]	99.1
Redundancy	6.9	6.9
CC(1/2)	0.990	0.335

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