4YNE
(R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors
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 | 2012-04-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9765 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 105.747, 105.747, 204.684 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.129 - 2.023 |
| R-factor | 0.1846 |
| Rwork | 0.183 |
| R-free | 0.21630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3v5q |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.057 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.130 | 2.050 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.035 | 0.575 |
| Number of reflections | 29032 | |
| <I/σ(I)> | 12.3 | |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.6 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 0.8M (NH4)2SO4, 0.1M Citrate pH 5.0 |
