7TN3

Crystal structure of Zea mays Inositol-tetrakisphosphate Kinase 1 mutant (ZmITPK1-F189A/H192A)

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	2020-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	98.594, 98.594, 202.571
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.350 - 2.900
R-factor	0.2316
Rwork	0.229
R-free	0.28030
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.966
Data reduction software	HKL-2000
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	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.097	0.070	0.965
Rmeas	0.099	0.072	0.985
Rpim	0.021	0.017	0.193
Total number of observations	323556
Number of reflections	13583	807	636
<I/σ(I)>	10.7
Completeness [%]	99.9	99.8	100
Redundancy	23.8	19.6	25.6
CC(1/2)		0.987	0.963

Crystallization Conditions

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