7GPD

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57472297

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	42.791, 62.735, 147.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.800 - 1.400
R-factor	0.19388
Rwork	0.193
R-free	0.21192
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.681
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]	62.730	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.098	2.289
Rmeas	0.102	2.447
Rpim	0.028	0.851
Total number of observations	962615	32182
Number of reflections	79136	3866
<I/σ(I)>	10.2	0.4
Completeness [%]	100.0
Redundancy	12.2	8.3
CC(1/2)	0.998	0.331

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