13ZY

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z57260516

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	55.485, 83.229, 58.780
Unit cell angles	90.00, 108.54, 90.00

Refinement procedure

Resolution	55.730 - 1.340
R-factor	0.1837
Rwork	0.182
R-free	0.20560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.774
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]	83.230	83.230	1.360
High resolution limit [Å]	1.340	7.340	1.340
Rmerge	0.052	0.042	0.603
Rmeas	0.057	0.046	0.853
Rpim	0.023	0.019	0.603
Total number of observations	427107	4670	250
Number of reflections	81258	729	246
<I/σ(I)>	24.7	87.6	0.7
Completeness [%]	71.6	99.9	4.4
Redundancy	5.3	6.4	1
CC(1/2)	0.997	0.997

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