7H39

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 Z50145861 (A71EV2A-x0341)

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	86.638, 57.706, 32.629
Unit cell angles	90.00, 91.75, 90.00

Refinement procedure

Resolution	48.020 - 1.250
R-factor	0.30211
Rwork	0.300
R-free	0.33920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.008
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]	48.040	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.110	3.383
Rmeas	0.119	3.663
Rpim	0.046	1.389
Total number of observations	298810	14983
Number of reflections	44139	2197
<I/σ(I)>	7.4	0.3
Completeness [%]	99.1
Redundancy	6.8	6.8
CC(1/2)	0.987	0.365

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