7H41

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 Z1217960891 (A71EV2A-x0528)

This is a non-PDB format compatible entry.

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)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	72.506, 60.485, 32.415
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	46.420 - 1.650
R-factor	0.23351
Rwork	0.232
R-free	0.27597
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.459
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]	46.410	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.238	2.248
Rmeas	0.258	2.432
Rpim	0.097	0.919
Total number of observations	117341	5803
Number of reflections	16804	833
<I/σ(I)>	3.6	0.3
Completeness [%]	99.4
Redundancy	7	7
CC(1/2)	0.987	0.272

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