7H3L

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 Z751811134 (A71EV2A-x0428)

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	86.040, 56.290, 32.390
Unit cell angles	90.00, 95.33, 90.00

Refinement procedure

Resolution	42.870 - 1.270
R-factor	0.18267
Rwork	0.182
R-free	0.20131
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.821
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]	42.830	1.300
High resolution limit [Å]	1.270	1.270
Rmerge	0.130	2.155
Rmeas	0.141	2.326
Rpim	0.054	0.868
Total number of observations	269269	20015
Number of reflections	39113	2873
<I/σ(I)>	9.1	0.9
Completeness [%]	96.5
Redundancy	6.9	7
CC(1/2)	0.994	0.310

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