6GFH

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

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	2012-01-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	P 1
Unit cell lengths	59.632, 60.563, 84.482
Unit cell angles	87.81, 88.43, 63.01

Refinement procedure

Resolution	29.335 - 2.650
R-factor	0.2031
Rwork	0.199
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xam
RMSD bond length	0.009
RMSD bond angle	1.176
Data scaling software	Aimless (0.5.32)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.340	29.340	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.127	0.066	0.705
Rmeas	0.169	0.085	0.945
Rpim	0.110	0.052	0.625
Number of reflections	27766	802	3658
<I/σ(I)>	3.5
Completeness [%]	90.8	95.8	89.9
Redundancy	2.1	2.2	2.1
CC(1/2)	0.980	0.989	0.348

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