7H37

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 Z45527714 (A71EV2A-x0332)

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	86.157, 56.430, 32.347
Unit cell angles	90.00, 94.71, 90.00

Refinement procedure

Resolution	47.160 - 1.330
R-factor	0.21556
Rwork	0.214
R-free	0.24397
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.826
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]	47.200	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.144	4.834
Rmeas	0.157	5.266
Rpim	0.062	2.059
Total number of observations	237649	11143
Number of reflections	35245	1708
<I/σ(I)>	9.1	0.4
Completeness [%]	99.0
Redundancy	6.7	6.5
CC(1/2)	0.982	0.278

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