7GOK

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1696091761

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	42.753, 62.650, 147.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.720 - 1.440
R-factor	0.20127
Rwork	0.200
R-free	0.21913
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.534
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]	62.650	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.139	2.602
Rmeas	0.145	2.761
Rpim	0.040	0.906
Total number of observations	902676	30573
Number of reflections	72615	3386
<I/σ(I)>	6.4	0.2
Completeness [%]	99.7
Redundancy	12.4	9
CC(1/2)	0.995	0.216

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