8PP8

Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/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	72.561, 97.351, 191.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.590 - 1.590
R-factor	0.19357
Rwork	0.193
R-free	0.21218
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.378
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]	95.590	1.620
High resolution limit [Å]	1.590	1.590
Rpim	0.015	0.447
Number of reflections	90163	4163
<I/σ(I)>	21.8	1.2
Completeness [%]	99.5	93.5
Redundancy	9.2	5.3
CC(1/2)	0.999	0.590

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 AMP-PNP and 3 mM MnCl2.