7I3F

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-0036256-001 (A71EV2A-x4418)

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	2024-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92199
Spacegroup name	C 1 2 1
Unit cell lengths	86.633, 57.409, 64.748
Unit cell angles	90.00, 94.90, 90.00

Refinement procedure

Resolution	16.530 - 1.150
R-factor	0.1639
Rwork	0.163
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.140
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]	43.160	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.042	0.409
Rmeas	0.046	0.578
Rpim	0.018	0.409
Total number of observations	451727	318
Number of reflections	84631	316
<I/σ(I)>	31.1	2.3
Completeness [%]	75.6
Redundancy	5.3	1
CC(1/2)	0.998	0.893

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