5W2H

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with Ins(1,4,5)P3 and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-06
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	78.015, 78.015, 85.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.350 - 1.900
R-factor	0.16666
Rwork	0.163
R-free	0.22952
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5w2g
RMSD bond length	0.010
RMSD bond angle	1.538
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.109	0.897
Rpim		0.317
Number of reflections	21557
<I/σ(I)>	18	3.3
Completeness [%]	99.9	100
Redundancy	9	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol.To obtain complex structures, the apo crystal were further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 20 mM Ins(1,4,5)P3, 10 mM Mg and 5mM ATP for 1 day.