7H53

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 NCL-00024387 (A71EV2A-x1255)

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	2024-02-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94054
Spacegroup name	C 1 2 1
Unit cell lengths	86.175, 56.564, 64.526
Unit cell angles	90.00, 94.75, 90.00

Refinement procedure

Resolution	64.300 - 1.120
R-factor	0.18453
Rwork	0.183
R-free	0.20603
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.740
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]	64.300	1.180
High resolution limit [Å]	1.120	1.120
Rmerge	0.075	1.823
Rmeas	0.081	2.007
Rpim	0.031	0.822
Total number of observations	776298	77661
Number of reflections	113437	13804
<I/σ(I)>	10.5	0.7
Completeness [%]	95.6
Redundancy	6.8	5.6
CC(1/2)	0.998	0.422

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