8T8W

Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ATP

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	2022-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	63.084, 104.244, 102.402
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.170 - 2.000
R-factor	0.16038
Rwork	0.159
R-free	0.19528
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.736
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.073	0.047	0.801
Rmeas	0.076	0.050	0.837
Rpim	0.021	0.015	0.238
Total number of observations	300507
Number of reflections	23314	1267	1164
<I/σ(I)>	11.9
Completeness [%]	99.9	99.9	99.9
Redundancy	12.9	11.8	11.9
CC(1/2)	0.995	0.998	0.871

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 ATP and 2mM CdCl2