5TO8
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 | 2012-06-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.625, 93.565, 43.214 |
| Unit cell angles | 90.00, 93.85, 90.00 |
Refinement procedure
| Resolution | 43.117 - 1.985 |
| R-factor | 0.2064 |
| Rwork | 0.203 |
| R-free | 0.23500 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.033 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.117 |
| High resolution limit [Å] | 1.985 |
| Number of reflections | 20507 |
| <I/σ(I)> | 22.3 |
| Completeness [%] | 99.7 |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 19% PEG1000, 100 mM LiSulfate, 50 mM Disodium hydrogen phosphate, 50 mM Citric Acid |
