8V6Z

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 4

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	2022-09-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	77.940, 77.940, 85.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.380 - 1.850
R-factor	0.17576
Rwork	0.173
R-free	0.22942
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.923
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	0.114	0.771
Rmeas	0.119	0.819
Rpim	0.031	0.268
Number of reflections	23240	1136
<I/σ(I)>	20.39	2.21
Completeness [%]	99.1	98.6
Redundancy	11.4	8.6
CC(1/2)	0.997	0.779

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 2 mM compound 4 for 3 days