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 |