13YQ

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z198194394

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)	0.92203
Spacegroup name	P 1 21 1
Unit cell lengths	55.272, 83.315, 58.590
Unit cell angles	90.00, 108.49, 90.00

Refinement procedure

Resolution	55.570 - 1.340
R-factor	0.1872
Rwork	0.186
R-free	0.21170
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.681
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]	55.560	55.560	1.360
High resolution limit [Å]	1.340	7.220	1.340
Rmerge	0.058	0.039	0.282
Rmeas	0.064	0.042	0.399
Rpim	0.025	0.017	0.282
Total number of observations	425208	4884	287
Number of reflections	81876	760	285
<I/σ(I)>	18.2	74.3	0.4
Completeness [%]	72.8	99.9	5
Redundancy	5.2	6.4	1
CC(1/2)	0.999	0.998

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