8V73

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 9

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	2020-09-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	77.808, 77.808, 84.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.930 - 1.900
R-factor	0.16375
Rwork	0.160
R-free	0.22906
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.130
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	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.109	0.915
Rmeas	0.113	0.958
Rpim	0.028	0.276
Number of reflections	21317	1043
<I/σ(I)>	22.84	2.5
Completeness [%]	99.7	100
Redundancy	14.2	11.4
CC(1/2)	0.996	0.850

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 1 for 3 days