6FL3

Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with myo-IP5 and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	P 1
Unit cell lengths	58.950, 59.010, 83.360
Unit cell angles	88.98, 89.56, 63.65

Refinement procedure

Resolution	52.872 - 2.360
R-factor	0.1575
Rwork	0.154
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xam
RMSD bond length	0.007
RMSD bond angle	1.057
Data scaling software	SCALA (3.3.16)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.872	52.872	2.420
High resolution limit [Å]	2.360	10.550	2.360
Rmerge		0.035	0.408
Rmeas	0.103	0.043	0.535
Rpim	0.069	0.029	0.360
Number of reflections	37982	457	2806
<I/σ(I)>	8.2	18.2	1.9
Completeness [%]	91.8	97.5	93.5
Redundancy	2.1	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	18 % PEG 3350, 0.1 M bis-tris propane pH 6.5, 2 mM MgCl2, 25% EG or 35% PEG 3350, 0.1 M bis-tris propane pH 6.5, 2 mM MgCl2