7GPT

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0026

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	42.729, 62.408, 147.455
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.540 - 1.360
R-factor	0.19566
Rwork	0.195
R-free	0.21572
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.706
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]	62.420	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.084	2.261
Rmeas	0.088	2.455
Rpim	0.024	0.927
Total number of observations	1003546	26537
Number of reflections	85424	3901
<I/σ(I)>	9.5	0.2
Completeness [%]	99.6
Redundancy	11.7	6.8
CC(1/2)	0.999	0.315

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