7PUP

INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	45.618, 61.807, 176.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.170 - 1.910
R-factor	0.2114
Rwork	0.210
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z2n
RMSD bond length	0.009
RMSD bond angle	1.139
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.170	1.980
High resolution limit [Å]	1.910	1.910
Rmerge	0.185	2.965
Rmeas	0.193	2.808
Rpim	0.053	0.842
Number of reflections	39622	3887
<I/σ(I)>	10.14	0.87
Completeness [%]	99.9	99.7
Redundancy	13.1	13.1
CC(1/2)	0.998	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	20% PEG 4000, 0.1M MgCl2, 0.1M Tris pH7.8