9T48

Human Diphosphoinositol Polyphosphate Phosphohydrolase 1 (DIPP1) R89S 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	2022-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	34.272, 65.070, 78.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.075 - 1.500
Rwork	0.176
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.912
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.7.13)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.420	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.030	0.661
Number of reflections	28885	1376
<I/σ(I)>	13.8	1.3
Completeness [%]	100.0
Redundancy	12.2
CC(1/2)	0.999	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	Protein: 20mg/mL PCP-IP8: 10mM Precipitant condition: 20% PEG 6K, 0.1M NaOAc pH 5, 0.2M LiCl,10mM MgCl2 Ratio: 1:1