7GOT

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z26781952

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	2023-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.749, 62.573, 147.374
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.660 - 1.410
R-factor	0.18972
Rwork	0.189
R-free	0.21019
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.698
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]	62.580	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.118	3.366
Rmeas	0.123	3.586
Rpim	0.034	1.223
Total number of observations	947615	31609
Number of reflections	77309	3745
<I/σ(I)>	11.2	0.5
Completeness [%]	99.9
Redundancy	12.3	8.4
CC(1/2)	0.998	0.277

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