7GP8

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53825177

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	42.838, 62.605, 147.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.710 - 1.350
R-factor	0.18802
Rwork	0.187
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.749
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]	38.690	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.081	2.056
Rmeas	0.085	2.252
Rpim	0.024	0.895
Total number of observations	1021846	25027
Number of reflections	87459	3951
<I/σ(I)>	12.3	0.3
Completeness [%]	99.2
Redundancy	11.7	6.3
CC(1/2)	0.999	0.310

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