5TD2
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 | 2010-05-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9764848 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.157, 91.942, 69.655 |
| Unit cell angles | 90.00, 99.51, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.680 |
| R-factor | 0.2507 |
| Rwork | 0.248 |
| R-free | 0.29990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.174 |
| 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 | 2.730 |
| High resolution limit [Å] | 2.680 | 7.270 | 2.680 |
| Rmerge | 0.103 | 0.058 | 0.439 |
| Total number of observations | 48133 | ||
| Number of reflections | 16671 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 92.8 | 95.3 | 62.4 |
| Redundancy | 2.9 | 2.9 | 2.1 |
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 |
