7TN8

Crystal structure of Zea mays Inositol-tetrakisphosphate Kinase 1 mutant (ZmITPK1-H192A) in complex with InsP6

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	PIXEL
Collection date	2020-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	99.070, 99.070, 215.444
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.110 - 2.600
R-factor	0.2047
Rwork	0.202
R-free	0.25170
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.928
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.066	0.067	0.849
Rmeas	0.070	0.072	0.891
Rpim	0.023	0.025	0.269
Total number of observations	199201
Number of reflections	20094	1149	974
<I/σ(I)>	15.5
Completeness [%]	99.7	97.5	99.8
Redundancy	9.9	8.4	10.6
CC(1/2)		0.982	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	12% PEG3350, 100 mM HEPES, 7.0, 200 mM calcium chloride, 10% glycerol