8V71

Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with compound 7

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	2020-03-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	78.333, 78.333, 85.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.470 - 1.700
R-factor	0.1852
Rwork	0.183
R-free	0.22993
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.995
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	0.054	0.759
Rmeas	0.056	0.783
Rpim	0.014	0.189
Number of reflections	29531	1437
<I/σ(I)>	52	4.81
Completeness [%]	99.5	100
Redundancy	16.4	16.5
CC(1/2)	0.998	0.928

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 2 for 3 days