7H2U

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 Z355202286 (A71EV2A-x0188)

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	86.442, 56.243, 32.454
Unit cell angles	90.00, 95.67, 90.00

Refinement procedure

Resolution	47.070 - 1.110
R-factor	0.18782
Rwork	0.188
R-free	0.19359
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.694
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]	47.080	1.130
High resolution limit [Å]	1.110	1.110
Rmerge	0.109	2.181
Rmeas	0.119	2.488
Rpim	0.046	1.178
Total number of observations	387934	9784
Number of reflections	59425	2357
<I/σ(I)>	12.7	0.8
Completeness [%]	97.4
Redundancy	6.5	4.2
CC(1/2)	0.995	0.266

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