5TC0
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9764848 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.406, 91.503, 69.543 |
| Unit cell angles | 90.00, 99.47, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.240 |
| R-factor | 0.2293 |
| Rwork | 0.228 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.295 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
| High resolution limit [Å] | 2.240 | 6.080 | 2.240 |
| Rmerge | 0.073 | 0.035 | 0.418 |
| Number of reflections | 25183 | ||
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 84.0 | 99.5 | 50.4 |
| Redundancy | 4.1 | 4.2 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 29% PEG 400, 0.2M MgCl2, 0,1M Tris pH 8.5 |
