4O4D

Crystal Structure of an Inositol hexakisphosphate kinase EhIP6KA in complexed with ATP and Ins(1,4,5)P3

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	2013-06-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	102.738, 102.738, 111.737
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 2.100
R-factor	0.176
Rwork	0.173
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o4c
RMSD bond length	0.012
RMSD bond angle	1.705
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	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	17674
<I/σ(I)>	29.1	3.4
Completeness [%]	99.4	100
Redundancy	6.7	6.2

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 IP3 for 3 days. , VAPOR DIFFUSION, HANGING DROP, temperature 277K