8OMI

Crystal structure of the inositol hexakisphosphate kinase EhIP6KA M85 variant in complex with ATP and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	I 41 2 2
Unit cell lengths	102.820, 102.820, 111.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.810 - 1.770
R-factor	0.232
Rwork	0.231
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.541
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.810	1.837
High resolution limit [Å]	1.770	1.773
Number of reflections	29205	2811
<I/σ(I)>	8.61	1.11
Completeness [%]	99.2
Redundancy	7.5
CC(1/2)	0.996	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1 mM MgCl2, 460 mM NaH2PO4