10BL

Crystal Structure of serine/threonine-protein kinase (AEK1) from Trypanosoma cruzi in complex ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 31 2 1
Unit cell lengths	86.173, 86.173, 192.761
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.690 - 2.600
R-factor	0.2172
Rwork	0.215
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5904: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.136	2.509
Rmeas	0.140	2.576
Rpim	0.031	0.581
Total number of observations	524559	37252
Number of reflections	26306	1918
<I/σ(I)>	20.3	1.6
Completeness [%]	100.0
Redundancy	19.9	19.4
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Grid Salt Screen, C12: 3.40M Sodium Malonate, pH 5.0. TrcrB.01480.a.WW4.PS38791 at 16.9 mg/mL. 4mM ATP and 4mM MgCl2 added to the protein prior to crystallization but only ADP was bound. several Ser residues displayed electron density consistent with phosphorylation. plate 20528 C12, Puck: PSL-0916, Cryo: 2.5M LiSO4