7GQK

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z635046794

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	2023-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.764, 62.314, 147.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.480 - 1.410
R-factor	0.18903
Rwork	0.188
R-free	0.20484
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.639
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]	62.300	1.440
High resolution limit [Å]	1.410	1.410
Rmerge	0.094	2.502
Rmeas	0.098	2.665
Rpim	0.027	0.898
Total number of observations	945875	32946
Number of reflections	77091	3871
<I/σ(I)>	11.2	0.4
Completeness [%]	100.0
Redundancy	12.3	8.5
CC(1/2)	0.999	0.363

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