7GP3

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z437516460

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	2023-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.703, 62.384, 147.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.620 - 1.480
R-factor	0.19633
Rwork	0.195
R-free	0.21929
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.533
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]	38.590	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.142	3.153
Rmeas	0.148	3.326
Rpim	0.041	1.045
Total number of observations	847368	29685
Number of reflections	66518	3033
<I/σ(I)>	7.2	0.3
Completeness [%]	99.7
Redundancy	12.7	9.8
CC(1/2)	0.997	0.274

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