8PO3
Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 18 bound to EGFR[V948R]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 110.000, 84.360, 34.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.180 - 2.130 |
| R-factor | 0.2217 |
| Rwork | 0.219 |
| R-free | 0.26880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.171 | 1.836 |
| High resolution limit [Å] | 1.805 | 1.805 |
| Number of reflections | 159456 | 77 |
| <I/σ(I)> | 7.4 | |
| Completeness [%] | 93.3 | |
| Redundancy | 5.8 | |
| CC(1/2) | 0.995 | 0.484 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | PEG 8K 12%w/v pH 0, PCPT 0.1M pH 5.5 |
