3WE8
Pim-1 kinase in complex with Ruthenium-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.730, 97.730, 81.190 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.318 - 1.954 |
| R-factor | 0.1522 |
| Rwork | 0.151 |
| R-free | 0.17730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xws |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.553 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.100 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 31990 | |
| <I/σ(I)> | 3.6 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 100mM Bis-Tris Propan, 200mM Li-sulphate, 12% PEG 3350, 10% EG, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
