7GO6

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1203586731

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	42.943, 62.544, 147.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.270 - 1.410
R-factor	0.19264
Rwork	0.192
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.656
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]	42.960	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.086	2.418
Rmeas	0.089	2.576
Rpim	0.025	0.869
Total number of observations	950459	31381
Number of reflections	77448	3682
<I/σ(I)>	11.1	0.3
Completeness [%]	99.8
Redundancy	12.3	8.5
CC(1/2)	0.999	0.352

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