7H46

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 Z1267800292 (A71EV2A-x0566)

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)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	88.421, 57.206, 32.392
Unit cell angles	90.00, 89.60, 90.00

Refinement procedure

Resolution	48.030 - 1.520
R-factor	0.29922
Rwork	0.299
R-free	0.31133
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.692
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]	48.030	1.600
High resolution limit [Å]	1.520	1.520
Rmerge	0.215	1.960
Rmeas	0.232	2.121
Rpim	0.087	0.801
Total number of observations	174206	25700
Number of reflections	25038	3673
<I/σ(I)>	4.9	1.1
Completeness [%]	99.5
Redundancy	7	7
CC(1/2)	0.985	0.376

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