3MTL
Crystal structure of the PCTAIRE1 kinase in complex with Indirubin E804
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-17 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 47.390, 47.390, 341.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.090 - 2.400 |
| R-factor | 0.1979 |
| Rwork | 0.194 |
| R-free | 0.26330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1unl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.210 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.090 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.102 | 0.684 |
| Number of reflections | 16459 | |
| <I/σ(I)> | 9.6 | 2.1 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.7 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | 2.1M Na-formate, 0.1M Bis-Tris, pH 7.0, VAPOR DIFFUSION, temperature 293K |
