7GOS

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z235449082

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	2023-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.790, 62.650, 147.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.770 - 1.470
R-factor	0.21986
Rwork	0.219
R-free	0.24309
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.678
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]	38.740	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.180	2.171
Rmeas	0.188	2.293
Rpim	0.054	0.727
Total number of observations	837515	48165
Number of reflections	68687	4973
<I/σ(I)>	8.7	1.1
Completeness [%]	100.0
Redundancy	12.2	9.7
CC(1/2)	0.995	0.368

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