7I5K

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-0036470-001 (A71EV2A-x4843)

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	2025-01-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92204
Spacegroup name	C 1 2 1
Unit cell lengths	72.594, 61.732, 32.673
Unit cell angles	90.00, 92.78, 90.00

Refinement procedure

Resolution	36.250 - 1.499
R-factor	0.2178
Rwork	0.217
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.030
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]	36.250	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.083	0.999
Rmeas	0.097	1.213
Rpim	0.049	0.678
Total number of observations	86121	10250
Number of reflections	23165	3384
<I/σ(I)>	8.4	1
Completeness [%]	100.0
Redundancy	3.7	3
CC(1/2)	0.998	0.501

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