7H3M

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 Z760031264 (A71EV2A-x0432)

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)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	72.691, 60.790, 32.339
Unit cell angles	90.00, 93.03, 90.00

Refinement procedure

Resolution	26.990 - 1.330
R-factor	0.20092
Rwork	0.199
R-free	0.23369
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.547
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]	26.970	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.103	2.296
Rmeas	0.111	2.488
Rpim	0.041	0.946
Total number of observations	220705	10559
Number of reflections	31244	1544
<I/σ(I)>	12.1	0.7
Completeness [%]	97.0
Redundancy	7.1	6.8
CC(1/2)	0.998	0.224

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