8V6W

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 1

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	2022-03-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	77.656, 77.656, 84.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.250 - 1.950
R-factor	0.16532
Rwork	0.162
R-free	0.22771
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.141
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	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.102	0.777
Rmeas	0.108	0.816
Rpim	0.034	0.245
Number of reflections	19525	962
<I/σ(I)>	19.3	2.43
Completeness [%]	99.7	100
Redundancy	10.1	10.7
CC(1/2)	0.951	0.826

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 10 mM compound 1 for 3 days