7H4A

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 Z285782452 (A71EV2A-x0691)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	86.150, 56.360, 32.290
Unit cell angles	90.00, 94.57, 90.00

Refinement procedure

Resolution	42.970 - 1.430
R-factor	0.26413
Rwork	0.263
R-free	0.28846
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.681
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]	42.940	1.470
High resolution limit [Å]	1.430	1.430
Rmerge	0.109	5.584
Rmeas	0.118	6.058
Rpim	0.046	2.315
Total number of observations	186917	14191
Number of reflections	28121	2066
<I/σ(I)>	8.4	0.4
Completeness [%]	98.7
Redundancy	6.6	6.9
CC(1/2)	0.998	0.466

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