7H2W

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 Z3765495818 (A71EV2A-x0202)

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	2023-10-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94056
Spacegroup name	C 1 2 1
Unit cell lengths	86.450, 56.590, 32.420
Unit cell angles	90.00, 94.82, 90.00

Refinement procedure

Resolution	47.300 - 1.470
R-factor	0.23398
Rwork	0.232
R-free	0.27438
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.986
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]	47.300	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.069	3.508
Rmeas	0.075	3.797
Rpim	0.029	1.438
Total number of observations	177733	13420
Number of reflections	26303	1941
<I/σ(I)>	13.1	0.5
Completeness [%]	99.1
Redundancy	6.8	6.9
CC(1/2)	0.999	0.484

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