7H3X

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 Z1201621547 (A71EV2A-x0515)

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	73.195, 60.369, 32.464
Unit cell angles	90.00, 93.29, 90.00

Refinement procedure

Resolution	46.540 - 1.310
R-factor	0.21993
Rwork	0.218
R-free	0.25626
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.379
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]	46.550	1.330
High resolution limit [Å]	1.310	1.310
Rmerge	0.242	4.880
Rmeas	0.260	5.244
Rpim	0.096	1.908
Total number of observations	226360	10561
Number of reflections	30906	1440
<I/σ(I)>	4.8	0.3
Completeness [%]	91.2
Redundancy	7.3	7.3
CC(1/2)	0.976	0.195

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