13ZM

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z431546706

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	2024-11-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92202
Spacegroup name	P 1 21 1
Unit cell lengths	55.507, 84.189, 59.095
Unit cell angles	90.00, 108.16, 90.00

Refinement procedure

Resolution	56.150 - 1.340
R-factor	0.202
Rwork	0.200
R-free	0.23490
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.150	56.150	1.360
High resolution limit [Å]	1.340	7.340	1.340
Rmerge	0.061	0.063
Rmeas	0.067	0.069
Rpim	0.026	0.028
Total number of observations	435833	4789	262
Number of reflections	82714	746	260
<I/σ(I)>	13.9	46.7	0.2
Completeness [%]	71.6	99.9	4.6
Redundancy	5.3	6.4	1
CC(1/2)	0.998	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.1 M TRIS-HCl (pH 8.5), 16% PEG 3350, 16% Isopropanol