4NZO

Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 2,5-DI-O-BN-INSP4

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	2013-07-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	89.110, 111.133, 41.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.530 - 1.900
R-factor	0.1812
Rwork	0.179
R-free	0.21542
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3t9b
RMSD bond length	0.010
RMSD bond angle	1.545
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	REFMAC (5.7.0032)

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	33324
<I/σ(I)>	29.3	3.7
Completeness [%]	99.9	99.6
Redundancy	7.2	6.4

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, pH 7.0, 1 mM AMPPNP with 2 mM CdCl2 Soaking under 22% PEG3350, 10 mM MgCl2 0.1 M HEPES, pH7.0 with 10 mM 2, 5-di-O-Bn-InsP4, 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K