8S6I
Crystal structure of the human CDKL2 kinase domain with Compound 9
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 32 |
| Unit cell lengths | 58.093, 58.093, 104.261 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.310 - 1.720 |
| R-factor | 0.2055 |
| Rwork | 0.205 |
| R-free | 0.22190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.828 |
| Data reduction software | xia2.multiplex |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.130 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Number of reflections | 41802 | 2106 |
| <I/σ(I)> | 22.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 19.6 | |
| CC(1/2) | 1.000 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.09M Sodium fluoride, 0.09M Sodium bromide, 0.09M Sodium iodide; 0.1M Tris, 0.1M BICINE, pH8.5; 33% v/v Ethylene glycol; 16 % w/v PEG 8000 |
