5TOB
Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.584, 93.808, 42.519 |
| Unit cell angles | 90.00, 92.53, 90.00 |
Refinement procedure
| Resolution | 38.695 - 2.117 |
| R-factor | 0.2116 |
| Rwork | 0.206 |
| R-free | 0.26150 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.021 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 38.695 |
| High resolution limit [Å] | 2.117 |
| Number of reflections | 16617 |
| <I/σ(I)> | 9.85 |
| Completeness [%] | 97.7 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 25% PEG3350, 100 mM Bis-Tris pH 5.5, 100 mM MgCl2 |
