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 |