7H4M

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 Z1457921102 (A71EV2A-x0911)

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	72.182, 60.216, 32.197
Unit cell angles	90.00, 92.75, 90.00

Refinement procedure

Resolution	46.220 - 1.420
R-factor	0.2315
Rwork	0.229
R-free	0.27906
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.580
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]	46.250	1.450
High resolution limit [Å]	1.420	1.420
Rmerge	0.115	2.338
Rmeas	0.124	2.525
Rpim	0.047	0.944
Total number of observations	176371	8816
Number of reflections	25610	1266
<I/σ(I)>	7.7	0.3
Completeness [%]	99.2
Redundancy	6.9	7
CC(1/2)	0.998	0.281

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