9T4M

Human Diphosphoinositol Polyphosphate Phosphohydrolase 1 (DIPP1) N112S mutant in complex with IP6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-13
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 61
Unit cell lengths	100.131, 100.131, 34.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.070 - 1.780
Rwork	0.187
R-free	0.24210
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.667
Data reduction software	autoPROC (1.1.7)
Data scaling software	autoPROC (1.1.7)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.070	1.810
High resolution limit [Å]	1.780	1.780
Rpim	0.130	6.950
Number of reflections	19071	943
<I/σ(I)>	4.5	0.1
Completeness [%]	100.0
Redundancy	15.9
CC(1/2)	0.990	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	Protein: 24mg/mL Ip6: 10mM Precipitant condition: 31% PEG 6K, 0.1M NaOAc pH 5, 0.2M LiCl, 10mM MgCl2. Ratio: 1:1