9GL7
EGFR Exon20 insertion mutant NPG bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-04 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.965459 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.744, 105.781, 174.454 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.220 - 1.878 |
| R-factor | 0.2693 |
| Rwork | 0.268 |
| R-free | 0.28690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS (Jun 1, 2017) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.222 | 34.222 | 2.117 |
| High resolution limit [Å] | 1.878 | 5.050 | 1.878 |
| Rmerge | 0.274 | 0.114 | 1.496 |
| Rmeas | 0.323 | 0.137 | 1.657 |
| Rpim | 0.167 | 0.073 | 0.703 |
| Total number of observations | 74289 | 6359 | 9662 |
| Number of reflections | 16502 | 1649 | 1650 |
| <I/σ(I)> | 6.76 | 13.2 | 1.77 |
| Completeness [%] | 82.1 | 96.9 | 76.4 |
| Redundancy | 4.5 | 3.86 | 5.86 |
| CC(1/2) | 0.944 | 0.981 | 0.477 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2 M Magnesium Chloride, 0.1 M TRIS-HCl pH 8.5, 20% w/v PEG 4000 |
