3T99

Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and in the absence of cadmium at pH 7.0

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	2010-12-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97127
Spacegroup name	P 21 21 2
Unit cell lengths	90.974, 110.000, 41.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.23169
Rwork	0.229
R-free	0.27433
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.294
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]	70.100	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	24341
<I/σ(I)>	31.3	2.9
Completeness [%]	96.4	77.3
Redundancy	7.6	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	12% (w/v) PEG 3350, 20 mM MgCl2, 0.1 M HEPES, 1 mM ATP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K