3T9C

Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMPPNP and inositol hexakisphosphate (IP6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-05
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	89.037, 110.489, 41.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.550 - 1.900
R-factor	0.18719
Rwork	0.185
R-free	0.21707
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3t54
RMSD bond length	0.011
RMSD bond angle	1.335
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	32957
<I/σ(I)>	26.1	3.1
Completeness [%]	99.7	77.4
Redundancy	6.1	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	12% (w/v) PEG 3350, 20 mM MgCl2, 0.1 M HEPES, pH 7.0, 1 mM AMPPNP, 2 mM CdCl2, Soaking with 10mM IP6 and 10 mM NaF under pH 5.2 for 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K