8T97

Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-IP6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	63.214, 103.123, 103.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.420 - 2.460
R-factor	0.18275
Rwork	0.180
R-free	0.22820
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.841
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.083	0.047	0.718
Rmeas	0.088	0.050	0.762
Rpim	0.029	0.017	0.247
Total number of observations	114552
Number of reflections	12643	681	609
<I/σ(I)>	9.9
Completeness [%]	99.5	97.4	98.7
Redundancy	9.1	8.7	8.4
CC(1/2)	0.992	0.994	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	12% PEG8000, 100mM HEPES pH 7.0, 10mM NaH2PO4, 10% Ethylene Glycol, 5mM ADP and 10mM MgCl2, then soaked in 25% PEG8000, 100mM HEPES pH 7.0, 20% Ethylene Glycol with 5mM scyllo-IP6, 5mM ADP and 10mM MgCl2