7H31

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 Z438067480 (A71EV2A-x0239)

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	86.620, 56.420, 32.550
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	32.430 - 1.530
R-factor	0.24854
Rwork	0.247
R-free	0.26837
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.432
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]	32.410	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.170	3.837
Rmeas	0.185	4.148
Rpim	0.071	1.559
Total number of observations	154140	12097
Number of reflections	22991	1761
<I/σ(I)>	6.4	0.5
Completeness [%]	97.3
Redundancy	6.7	6.9
CC(1/2)	0.995	0.256

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