4HN2

Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMPPNP and a substrate analog 5PA-IP5

Replaces:  4GB4

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	2012-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	89.666, 110.768, 41.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.230 - 1.900
R-factor	0.19305
Rwork	0.191
R-free	0.22157
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3t9b
RMSD bond length	0.010
RMSD bond angle	1.249
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

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	33091
<I/σ(I)>	24.7	3.4
Completeness [%]	98.3	100
Redundancy	5.6	5.1

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 2 mM 5-PA-InsP5 under pH 5.2 for 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K