6M8D

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	77.971, 77.971, 85.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 2.000
R-factor	0.17644
Rwork	0.173
R-free	0.23949
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5w2g
RMSD bond length	0.007
RMSD bond angle	1.208
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.896
Rmeas	0.096	0.955
Rpim	0.032	0.317
Number of reflections	18315	877
<I/σ(I)>	22.3	2.8
Completeness [%]	99.5	100
Redundancy	7.8	8
CC(1/2)		0.786

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 diosmetin for 3 days.