12OC
Crystal Structure of serine/threonine-protein kinase (AEK1) from Trypanosoma cruzi in complex with ATP
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 | 85.260, 85.260, 192.620 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.450 - 2.680 |
| R-factor | 0.2354 |
| Rwork | 0.233 |
| R-free | 0.28260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.550 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((2.0_5936: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.450 | 2.857 |
| High resolution limit [Å] | 2.680 | 2.680 |
| Rmerge | 0.155 | 1.737 |
| Rmeas | 0.163 | 1.816 |
| Rpim | 0.049 | 0.530 |
| Number of reflections | 17774 | 889 |
| <I/σ(I)> | 16.4 | |
| Completeness [%] | 94.9 | 87.9 |
| Redundancy | 20 | 21.5 |
| CC(1/2) | 0.999 | 0.750 |
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 ATP solubilized in 3.0M Malonate, pH 5.0 (cryo solution) which displaced the ATP. plate Liu-S-198, Puck: PSL-0203, Cryo: 3.0M Sodium Malonate |
