5AMN
The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 50.570, 50.570, 242.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.710 - 2.570 |
| R-factor | 0.1858 |
| Rwork | 0.183 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3txo |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.621 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.730 | 2.640 |
| High resolution limit [Å] | 2.570 | 2.570 |
| Rmerge | 0.200 | 0.900 |
| Number of reflections | 10852 | |
| <I/σ(I)> | 11.4 | 3.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 13.6 | 14.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.4 | 3.4M SODIUM FORMATE 0.1M SODIUM ACETATE PH 4.4 |
