8V6Y

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 3

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	2020-07-17
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	78.355, 78.355, 85.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.210 - 1.700
R-factor	0.14633
Rwork	0.144
R-free	0.19080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.334
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	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.041	0.764
Rmeas	0.042	0.793
Rpim	0.011	0.209
Number of reflections	29573	1438
<I/σ(I)>	65.19	3.95
Completeness [%]	99.3	99.9
Redundancy	14.1	14.3
CC(1/2)	0.999	0.905

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 3 for 3 days