7H45

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 Z1259207775 (A71EV2A-x0556)

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	2023-10-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	86.572, 56.680, 32.283
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	47.370 - 1.320
R-factor	0.24048
Rwork	0.239
R-free	0.27412
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.689
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]	47.400	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.088	2.955
Rmeas	0.095	3.179
Rpim	0.036	1.163
Total number of observations	246682	12185
Number of reflections	33846	1667
<I/σ(I)>	10.3	0.3
Completeness [%]	92.7
Redundancy	7.3	7.3
CC(1/2)	0.989	0.225

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