7H3N

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 Z851110644 (A71EV2A-x0446)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	85.780, 56.390, 32.270
Unit cell angles	90.00, 94.68, 90.00

Refinement procedure

Resolution	42.780 - 1.470
R-factor	0.23348
Rwork	0.231
R-free	0.27761
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.479
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]	42.750	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.137	2.199
Rmeas	0.148	2.384
Rpim	0.056	0.914
Total number of observations	174700	12380
Number of reflections	25584	1874
<I/σ(I)>	7.1	1
Completeness [%]	98.1
Redundancy	6.8	6.6
CC(1/2)	0.992	0.321

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