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 |