8PO1
Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 22 bound to EGFRinsNPG [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 | 2018-02-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 84.510, 84.510, 251.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.630 - 2.110 |
R-factor | 0.253 |
Rwork | 0.252 |
R-free | 0.27480 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
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] | 73.170 | 2.160 |
High resolution limit [Å] | 2.110 | 2.110 |
Number of reflections | 27901 | 2279 |
<I/σ(I)> | 12.8 | |
Completeness [%] | 100.0 | |
Redundancy | 18.2 | |
CC(1/2) | 0.998 | 0.533 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | PEG 8K 10%w/v pH 0, NH4I 0.2M pH 0, PCPT 0.1M pH 7.5 |