7H4D

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 Z99601600 (A71EV2A-x0732)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94055
Spacegroup name	C 1 2 1
Unit cell lengths	87.617, 56.954, 32.469
Unit cell angles	90.00, 91.49, 90.00

Refinement procedure

Resolution	47.750 - 1.940
R-factor	0.2011
Rwork	0.197
R-free	0.28208
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.350
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]	47.740	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.175	3.558
Rmeas	0.189	3.825
Rpim	0.070	1.397
Total number of observations	84222	5640
Number of reflections	11789	767
<I/σ(I)>	9.6	0.5
Completeness [%]	99.2
Redundancy	7.1	7.4
CC(1/2)	0.997	0.329

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