7GPP

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0050

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	42.819, 62.651, 147.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.730 - 1.570
R-factor	0.19507
Rwork	0.194
R-free	0.21685
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.555
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]	62.640	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.190	4.570
Rmeas	0.198	4.781
Rpim	0.054	1.389
Total number of observations	745984	29708
Number of reflections	56255	2583
<I/σ(I)>	9.3	0.5
Completeness [%]	99.8
Redundancy	13.3	11.5
CC(1/2)	0.997	0.376

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