4NZN

Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 2-O-BN-5-PA-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	89.316, 110.690, 41.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.120 - 1.750
R-factor	0.14334
Rwork	0.141
R-free	0.17969
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3t9b
RMSD bond length	0.006
RMSD bond angle	1.381
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	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	42399
<I/σ(I)>	28	2.5
Completeness [%]	99.8	97.9
Redundancy	5.7	4.8

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 Sodium Acetate, pH5.2 with 5 mM 2-O-Bn-5-PA-InsP4, 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K