7HOH

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 Z32279730 (A71EV2A-x0926)

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	2023-12-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	85.890, 56.800, 64.340
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	38.960 - 1.310
R-factor	0.17487
Rwork	0.173
R-free	0.20619
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.732
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]	38.930	1.340
High resolution limit [Å]	1.310	1.310
Rmerge	0.071	2.467
Rmeas	0.077	2.665
Rpim	0.029	0.999
Total number of observations	505285	36192
Number of reflections	71782	5214
<I/σ(I)>	13.4	0.8
Completeness [%]	97.0
Redundancy	7	6.9
CC(1/2)	1.000	0.304

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