7GO5

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1198275935

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	2023-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	43.172, 62.570, 147.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.670 - 1.500
R-factor	0.19322
Rwork	0.192
R-free	0.21542
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.668
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]	73.670	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.113	2.305
Rmeas	0.118	2.424
Rpim	0.032	0.741
Total number of observations	843069	98735
Number of reflections	65446	9407
<I/σ(I)>	11.6	1
Completeness [%]	100.0
Redundancy	12.9	10.5
CC(1/2)	0.998	0.483

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