7HUF

Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0031631-001 (A71EV2A-x2972)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-25
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92206
Spacegroup name	C 1 2 1
Unit cell lengths	88.780, 58.360, 33.480
Unit cell angles	90.00, 90.97, 90.00

Refinement procedure

Resolution	33.480 - 1.550
R-factor	0.2706
Rwork	0.268
R-free	0.31170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.480	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.226	1.136
Rmeas	0.247	1.255
Rpim	0.098	0.524
Total number of observations	154791	10158
Number of reflections	24386	1842
<I/σ(I)>	5.1	1.1
Completeness [%]	98.1
Redundancy	6.3	5.5
CC(1/2)	0.992	0.355

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