8T90

Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and myo-(3OH)IP5

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	64.263, 103.120, 103.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.17
Rwork	0.170
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (v5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.075	0.055	0.726
Rmeas	0.078	0.058	0.759
Rpim	0.022	0.017	0.221
Total number of observations	191597
Number of reflections	15669	867	767
<I/σ(I)>	11
Completeness [%]	99.9	99.8	99.9
Redundancy	12.2	11.2	11.7
CC(1/2)	0.996	0.993	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	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 myo-(3OH)-IP5, 5mM ADP and 10mM MgCl2