6GFG

Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	59.566, 60.820, 82.439
Unit cell angles	89.50, 88.34, 62.54

Refinement procedure

Resolution	29.017 - 3.000
R-factor	0.2004
Rwork	0.197
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xam
RMSD bond length	0.010
RMSD bond angle	1.259
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]	29.020	29.020	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.149	0.042	0.569
Rmeas	0.199	0.056	0.761
Rpim	0.131	0.036	0.501
Total number of observations	45894
Number of reflections	19896	736	3147
<I/σ(I)>	7.1
Completeness [%]	96.7	96	94
Redundancy	2.3	2.4	2.1
CC(1/2)	0.953	0.987	0.492

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