7H3R

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 Z1082839290 (A71EV2A-x0473)

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	86.175, 56.680, 32.387
Unit cell angles	90.00, 95.19, 90.00

Refinement procedure

Resolution	47.300 - 1.060
R-factor	0.20287
Rwork	0.202
R-free	0.21951
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.904
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]	47.290	1.080
High resolution limit [Å]	1.060	1.060
Rmerge	0.053	1.889
Rmeas	0.057	2.136
Rpim	0.022	0.976
Total number of observations	411279	5958
Number of reflections	60743	1344
<I/σ(I)>	17.1	0.4
Completeness [%]	86.5
Redundancy	6.8	4.4
CC(1/2)	0.999	0.369

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