7AEI
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9898 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 145.650, 145.650, 145.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.060 - 2.650 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.060 | 2.720 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.063 | 0.935 |
| Rmeas | 0.068 | 0.996 |
| Rpim | 0.023 | 0.341 |
| Total number of observations | 128862 | 9128 |
| Number of reflections | 15041 | 1088 |
| <I/σ(I)> | 17.5 | 1.7 |
| Completeness [%] | 99.8 | 98.2 |
| Redundancy | 8.6 | 8.4 |
| CC(1/2) | 0.998 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | Trisodium citrate 0.68M |
