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 |