8T93

Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-L-(1,2,3,4)-IP4

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
Spacegroup name	C 2 2 21
Unit cell lengths	64.671, 103.415, 103.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 1.950
R-factor	0.16573
Rwork	0.164
R-free	0.19619
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.873
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	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.062	0.047	0.747
Rmeas	0.065	0.050	0.785
Rpim	0.019	0.016	0.237
Total number of observations	284558
Number of reflections	25569	1382	1261
<I/σ(I)>	12.5
Completeness [%]	99.3	98.7	99.5
Redundancy	11.1	10.2	10.8
CC(1/2)	0.995	0.988	0.881

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 L-scyllo- (1,2,3,4)IP4, 5mM ADP and 10mM MgCl2