8PP9

Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999871
Spacegroup name	C 2 2 21
Unit cell lengths	72.504, 97.509, 191.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.180 - 1.730
R-factor	0.19462
Rwork	0.194
R-free	0.20989
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.433
Data reduction software	autoPROC (v1.0.5)
Data scaling software	autoPROC (v1.0.5)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.180	1.760
High resolution limit [Å]	1.730	1.730
Rpim	0.021	0.439
Number of reflections	70868	3453
<I/σ(I)>	17.5	1.4
Completeness [%]	100.0	99.9
Redundancy	9.7	8.4
CC(1/2)	0.999	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ADP and 3 mM MnCl2.