8ZIC

Structure complex of 4-hydroxytryptamine kinase PsiK complexed with Mg2+ and Tryptamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 42 21 2
Unit cell lengths	100.205, 100.205, 76.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.750 - 2.230
R-factor	0.1717
Rwork	0.170
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RoseTTAFold
RMSD bond length	0.007
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.750	2.350
High resolution limit [Å]	2.230	2.230
Rmerge	0.073	0.397
Rmeas	0.084	0.493
Rpim	0.030	0.253
Number of reflections	19400	2576
<I/σ(I)>	18.2	2.9
Completeness [%]	98.8	92.3
Redundancy	3.2	3.1
CC(1/2)	0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris base/Hydrochloric acid pH 8.5, 0.1 M Magnesium chloride, and 20% (v/v) PEG 400