6WO9

Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 1-diphosphoinositol pentakisphosphate (1-IP7) and Mg

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	2019-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	47.291, 59.777, 62.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.730 - 2.000
R-factor	0.1832
Rwork	0.181
R-free	0.22820
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.813
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.432	2.000
Rmerge	0.119	0.111	0.678
Rmeas	0.130	0.121	0.747
Rpim	0.052	0.047	0.306
Total number of observations	79817
Number of reflections	12511	713	609
<I/σ(I)>	17.4
Completeness [%]	98.9	99.3	99
Redundancy	6.4	6.5	6.2
CC(1/2)		0.967	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	10% (w/v) PEG 8000, 10% (v/v) isopropanol, 200 mM Li2SO4, 75 mM NaAc, pH 5.5 and 25 mM HEPES, pH 7.0 and soaking in solution of 200 mM Li2SO4, 25% (w/v) PEG 8000, 10% (v/v) isopropanol, 75mM NaAc, pH 5.5, 25 mM HEPES, pH 7.0, 20 mM MgCl2 and 80 mM NaF in present of 4mM 1-IP7