7GQL

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53833304

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	42.799, 62.492, 147.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.640 - 1.480
R-factor	0.18928
Rwork	0.188
R-free	0.20503
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.743
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]	38.600	1.500
High resolution limit [Å]	1.480	1.480
Rmerge	0.314	9.990
Rmeas	0.327	14.266
Rpim	0.091	4.526
Total number of observations	851623	28456
Number of reflections	67136	2911
<I/σ(I)>	13.7	0.8
Completeness [%]	99.5
Redundancy	12.7	9.8
CC(1/2)	0.998	0.178

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