6WO7

Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5-Diphosphoinositol pentakisphosphate (5-IP7), Mg, and Fluoride ion

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	2019-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.365, 59.602, 62.493
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.130 - 1.400
R-factor	0.1403
Rwork	0.139
R-free	0.16800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2fvv
RMSD bond length	0.010
RMSD bond angle	1.814
Data reduction software	DENZO
Data scaling software	HKL-2000
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	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.075	0.047	0.637
Rmeas	0.077	0.049	0.668
Rpim	0.020	0.012	0.196
Total number of observations	484135
Number of reflections	33828	1874	1457
<I/σ(I)>	9.6
Completeness [%]	98.9	99.8	86.9
Redundancy	14.3	15.4	10
CC(1/2)		0.996	0.933

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 condition of 200 mM LiCl, 20% (w/v) PEG 8000, 20% (v/v) isopropanol, 100 mM HEPES, pH 7.0, 20 mM MgCl2 and 80 mM NaF in present of 2mM 5-IP7