8V6X

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 2

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	2022-03-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	78.219, 78.219, 84.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.140 - 1.750
R-factor	0.19152
Rwork	0.189
R-free	0.24219
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.924
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	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.067	0.669
Rmeas	0.069	0.693
Rpim	0.018	0.178
Number of reflections	26853	1318
<I/σ(I)>	42.5	4.96
Completeness [%]	99.7	99.9
Redundancy	15.2	14.8
CC(1/2)	0.996	0.939

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 2 for 3 days