7H4H

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 Z32367954 (A71EV2A-x0853)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	85.854, 56.610, 32.163
Unit cell angles	90.00, 94.82, 90.00

Refinement procedure

Resolution	32.070 - 1.190
R-factor	0.34189
Rwork	0.339
R-free	0.38971
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.520
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]	32.050	1.250
High resolution limit [Å]	1.190	1.190
Rmerge	0.079	2.039
Rmeas	0.086	2.233
Rpim	0.033	0.892
Total number of observations	305302	44766
Number of reflections	48325	7168
<I/σ(I)>	9.2	0.8
Completeness [%]	98.3
Redundancy	6.3	6.2
CC(1/2)	0.999	0.359

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