4O4E

Crystal Structure of an Inositol hexakisphosphate kinase EhIP6KA in complexed with ATP and Ins(1,3,4,5,6)P5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	102.999, 102.999, 110.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.860 - 1.900
R-factor	0.18505
Rwork	0.183
R-free	0.21926
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o4c
RMSD bond length	0.011
RMSD bond angle	1.729
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	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	23544
<I/σ(I)>	42.9	2.6
Completeness [%]	99.3	93.9
Redundancy	8.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	277	0.4 M NaH2PO4 in the presence of 10 mM ATP,5 mM IP3, 20 mM MgCl2. The crystals were further soaked under 22% (w/v) PEG 3350, 10 mM MgCl2, 10 mM ATP, 0.1 M sodium acetate, pH 5.2, 10 mM IP5 for 3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K