7GPO

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0066

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	2023-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.844, 62.711, 147.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.740 - 1.480
R-factor	0.188
Rwork	0.187
R-free	0.20903
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.891
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]	73.790	1.500
High resolution limit [Å]	1.420	1.420
Rmerge	0.090	2.108
Rmeas	0.094	2.226
Rpim	0.026	0.703
Total number of observations	939891	100618
Number of reflections	75118	10594
<I/σ(I)>	11.6	0.8
Completeness [%]	99.0
Redundancy	12.5	9.5
CC(1/2)	0.999	0.452

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