8TF9

Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with myo-5-IP7, produced upon myo-IP6 phosphorylation by TvI

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	2021-10-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.995, 59.597, 62.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.940 - 1.550
R-factor	0.16276
Rwork	0.161
R-free	0.18782
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	2.242
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	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.144	0.062	0.420
Rmeas		0.065	0.464
Rpim		0.019	0.193
Number of reflections	24404	1317	1014
<I/σ(I)>	4.9
Completeness [%]	96.8	94.5	82.9
Redundancy	9.4	12	4.9
CC(1/2)		0.997	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	297	10% w/v PEG8000, 10% v/v isopropanol, 200 mM lithium sulfate, 100 mM sodium acetate, pH 5.0, 5 mM IP6, soaked in 200 mM lithium chloride, 20% w/v PEG8000, 20% v/v isopropanol, 100 mM sodium acetate, pH 5.0, 20 mM magnesium chloride, 100 mM sodium fluoride in presence of TvIPK reaction solution with myo-IP6