7GO4

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1198233191

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	2023-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.730, 62.574, 147.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.560 - 1.490
R-factor	0.18766
Rwork	0.187
R-free	0.20486
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.724
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]	73.560	1.570
High resolution limit [Å]	1.490	1.490
Rmerge	0.111	1.474
Rmeas	0.118	1.602
Rpim	0.040	0.611
Total number of observations	539370	61317
Number of reflections	65912	9455
<I/σ(I)>	8.1	1.1
Completeness [%]	100.0
Redundancy	8.2	6.5
CC(1/2)	0.996	0.486

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