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 |