4K8A
Fragment-based discovery of Focal Adhesion Kinase Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2009-06-09 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.070, 88.559, 137.087 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.140 - 2.910 |
| R-factor | 0.1842 |
| Rwork | 0.182 |
| R-free | 0.22350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.140 | 3.080 |
| High resolution limit [Å] | 2.910 | 2.910 |
| Rmerge | 0.410 | |
| Number of reflections | 12993 | |
| <I/σ(I)> | 8.69 | 2.29 |
| Completeness [%] | 96.1 | 91.2 |
| Redundancy | 2 | 1.95 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1M NaCitrat 6.0, 20% PEG MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
