4YMJ
(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 | 2006-04-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 |
| Unit cell lengths | 65.610, 65.610, 175.622 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.704 - 2.000 |
| R-factor | 0.1664 |
| Rwork | 0.165 |
| R-free | 0.19930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3v5q |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.024 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.960 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.079 | 0.730 |
| Number of reflections | 49818 | |
| <I/σ(I)> | 14 | |
| Completeness [%] | 87.2 | 78.1 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 294 | 2.5 M NACL, 0.1 M NA/K PHOSPHATE PH 6.2 |
