6YKD
Human Pim-1 kinase in complex with an inhibitor identified by virtual screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.645, 98.645, 80.699 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.610 - 1.860 |
| R-factor | 0.1602 |
| Rwork | 0.158 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r04 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.734 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.610 | 1.894 |
| High resolution limit [Å] | 1.860 | 1.862 |
| Rmerge | 0.065 | 0.585 |
| Rmeas | 0.071 | 0.638 |
| Rpim | 0.026 | 0.248 |
| Number of reflections | 36740 | 1859 |
| <I/σ(I)> | 14.9 | 2.2 |
| Completeness [%] | 98.3 | 99.8 |
| Redundancy | 6.7 | 6 |
| CC(1/2) | 0.996 | 0.853 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 6.3 | 277 | 0.1 M imidazole pH 6.3 1 M sodium acetate |
