8A2A
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.184, 68.591, 104.286 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.310 - 1.430 |
| R-factor | 0.1897 |
| Rwork | 0.188 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8a27 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.848 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.590 | 1.580 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Number of reflections | 40957 | 2156 |
| <I/σ(I)> | 14.7 | |
| Completeness [%] | 94.5 | |
| Redundancy | 10.3 | |
| CC(1/2) | 1.000 | 0.670 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 25% PEG Smear Medium, 0.1 M sodium cacodylate, 0.2 M ammonium sulfate |
