8V70

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 6

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	CCD
Collection date	2020-02-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	78.091, 78.091, 84.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.290 - 1.850
R-factor	0.19281
Rwork	0.190
R-free	0.23934
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	1.002
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.086	0.637
Rmeas	0.092	0.813
Rpim	0.031	0.302
Number of reflections	22923	1117
<I/σ(I)>	20.92	2.36
Completeness [%]	99.7	100
Redundancy	7.8	7.2
CC(1/2)	0.995	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 5 mM compound 2 for 3 days