12PL

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

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	2026-03-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 31 2 1
Unit cell lengths	86.193, 86.193, 193.256
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.770 - 2.820
R-factor	0.2422
Rwork	0.240
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.1rc1_6025: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	2.890
High resolution limit [Å]	2.820	2.820
Rmerge	0.141	2.322
Rmeas	0.145	2.379
Rpim	0.032	0.515
Total number of observations	414804	32023
Number of reflections	20788	1512
<I/σ(I)>	19.1	1.5
Completeness [%]	100.0
Redundancy	20	21.2
CC(1/2)	0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	3.0M Sodium Malonate, pH 5.0. TrcrB.01480.a.WW4.PS38791 at 16.9 mg/mL. Cocrystallization with 4mM ATP and 4mM MgCl2. Crystals were soaked overnight in 10 mM LMS solubilized in 3.0M Malonate, pH 5.0 (cryo solution) which displaced the ATP. plate Liu-S-198, Puck: PSL-0206, Cryo: 3.0M Sodium Malonate