7H36

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 Z1688504114 (A71EV2A-x0310)

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	86.368, 56.571, 32.353
Unit cell angles	90.00, 94.67, 90.00

Refinement procedure

Resolution	47.280 - 1.360
R-factor	0.25012
Rwork	0.248
R-free	0.29165
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.591
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]	47.280	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.103	2.008
Rmeas	0.112	2.192
Rpim	0.043	0.865
Total number of observations	227242	10057
Number of reflections	33140	1609
<I/σ(I)>	11.4	0.6
Completeness [%]	99.3
Redundancy	6.9	6.3
CC(1/2)	0.970	0.268

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