5UGC
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 98 |
Detector technology | CCD |
Collection date | 2014-01-17 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.722, 69.620, 112.029 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.640 - 1.580 |
R-factor | 0.201 |
Rwork | 0.199 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.800 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.640 | 1.640 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.965 | |
Number of reflections | 37945 | |
<I/σ(I)> | 20.4 | 1.97 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.94 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | Salt: 0.2 M Ammonium sulfate Precipitant: 19.5 %w/v PEG 8000 Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 10.0 %v/v iso-propanol |