6FL8

Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with purpurogallin 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	2016-05-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92820
Spacegroup name	P 1
Unit cell lengths	59.990, 61.450, 83.430
Unit cell angles	89.55, 88.00, 62.08

Refinement procedure

Resolution	54.295 - 2.100
R-factor	0.2007
Rwork	0.198
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xam
RMSD bond length	0.008
RMSD bond angle	0.968
Data scaling software	Aimless (0.5.23)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.290	54.290	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.079	0.038	0.675
Rmeas	0.104	0.049	0.884
Rpim	0.066	0.031	0.565
Total number of observations	129143
Number of reflections	55908	667	4199
<I/σ(I)>	6.3
Completeness [%]	91.0	97.1	92.1
Redundancy	2.3	2.3	2.3
CC(1/2)	0.993	0.993	0.527

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