5UG8
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 98 |
Detector technology | PIXEL |
Collection date | 2013-06-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.948, 69.836, 113.252 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.440 - 1.460 |
R-factor | 0.193 |
Rwork | 0.192 |
R-free | 0.20700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.800 |
Data scaling software | SCALA |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.440 | 1.540 |
High resolution limit [Å] | 1.460 | 1.460 |
Rmerge | 0.486 | |
Number of reflections | 49189 | |
<I/σ(I)> | 16.2 | 3.2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.4 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 286 | Salt: 0.2 M Ammonium sulfate Precipitant: 11.4 %w/v PEG 8000 Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 10.0 %v/v iso-propanol |