7GO7

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1220452176

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	2023-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.819, 62.638, 147.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.730 - 1.420
R-factor	0.19214
Rwork	0.191
R-free	0.20892
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.732
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]	57.660	1.490
High resolution limit [Å]	1.420	1.420
Rmerge	0.097	2.538
Rmeas	0.104	2.774
Rpim	0.036	1.089
Total number of observations	584489	62262
Number of reflections	74380	10481
<I/σ(I)>	9.7	0.8
Completeness [%]	97.5
Redundancy	7.9	5.9
CC(1/2)	0.996	0.319

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.14	298	25% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate