13YB

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z1398461996

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	55.387, 83.569, 58.732
Unit cell angles	90.00, 108.88, 90.00

Refinement procedure

Resolution	55.570 - 1.350
R-factor	0.1802
Rwork	0.179
R-free	0.20210
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.803
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]	55.570	55.570	1.370
High resolution limit [Å]	1.350	7.400	1.350
Rmerge	0.070	0.079	1.160
Rmeas	0.076	0.087	1.640
Rpim	0.030	0.034	1.160
Total number of observations	427182	4593	409
Number of reflections	82016	715	407
<I/σ(I)>	18	43.7	0.7
Completeness [%]	74.0	99.9	7.5
Redundancy	5.2	6.4	1
CC(1/2)	0.997	0.991

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