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 |