9T4C

Human Diphosphoinositol Polyphosphate Phosphohydrolase 1 (DIPP1) H91E mutant in complex with 1,5-(PCP)-IP5 (PCP-IP8)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	34.423, 65.359, 78.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.121 - 1.213
Rwork	0.163
R-free	0.18870
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	2.105
Data reduction software	autoPROC (1.0.5)
Data scaling software	autoPROC (1.0.5)
Phasing software	REFMAC (5.8.0419)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.121	1.300
High resolution limit [Å]	1.210	1.210
Rpim	0.024	0.470
Number of reflections	42464	2121
<I/σ(I)>	15.8	1.4
Completeness [%]	91.3
Redundancy	12.3
CC(1/2)	0.997	0.451

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	Protein: 20mg/mL PCP-IP8: 10mM Precipitant condition: 26% PEG 6K, 0.1M NaOAc pH 5, 0.2M LiCl, 1mM MnCl2 Ratio: 1:1