8PO2
Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFRinsNPG [V948R]
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 | 2018-09-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.115, 85.713, 97.843 |
| Unit cell angles | 90.00, 121.76, 90.00 |
Refinement procedure
| Resolution | 69.060 - 2.280 |
| R-factor | 0.1961 |
| Rwork | 0.194 |
| R-free | 0.24580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.060 | 2.470 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Number of reflections | 104467 | 1565 |
| <I/σ(I)> | 9.6 | |
| Completeness [%] | 92.7 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.996 | 0.476 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | PEG 8K 15%w/v pH 0, PCPT 0.1M pH 8.5 |
