7GQO

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z3227118860

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	42.764, 61.273, 147.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.630 - 1.580
R-factor	0.20896
Rwork	0.207
R-free	0.25531
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.537
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]	61.310	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.220	3.292
Rmeas	0.229	3.447
Rpim	0.063	1.011
Total number of observations	706156	29075
Number of reflections	54052	2527
<I/σ(I)>	3.5	0.1
Completeness [%]	99.8
Redundancy	13.1	11.5
CC(1/2)	0.995	0.328

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