7H4Q

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 Z59181971 (A71EV2A-x1080)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	72.447, 60.817, 32.373
Unit cell angles	90.00, 93.21, 90.00

Refinement procedure

Resolution	46.550 - 2.030
R-factor	0.21073
Rwork	0.209
R-free	0.25875
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.418
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]	46.550	2.140
High resolution limit [Å]	2.030	2.030
Rmerge	0.318	1.666
Rmeas	0.377	1.996
Rpim	0.197	1.068
Total number of observations	32020	4685
Number of reflections	8863	1288
<I/σ(I)>	3	1.3
Completeness [%]	97.2
Redundancy	3.6	3.6
CC(1/2)	0.913	0.274

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