6D8E
Discovery of a Highly Potent and Broadly Effective EGFR and HER2 Exon 20 Insertion Mutant Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9870 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 146.572, 146.572, 146.572 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.838 - 2.537 |
| R-factor | 0.2122 |
| Rwork | 0.209 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zau |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.038 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 103.640 | 2.650 |
| High resolution limit [Å] | 2.537 | 2.537 |
| Number of reflections | 17449 | 2093 |
| <I/σ(I)> | 14.2 | |
| Completeness [%] | 99.7 | 98.5 |
| Redundancy | 4.8 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M MES(pH 6.5), 1.0 M sodium citrate |
