3W2R
EGFR Kinase domain T790M/L858R mutant with compound 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-09 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 61.161, 61.161, 169.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.050 |
R-factor | 0.21954 |
Rwork | 0.217 |
R-free | 0.27494 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xkk |
RMSD bond length | 0.009 |
RMSD bond angle | 1.425 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.120 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 20893 | |
<I/σ(I)> | 26.3 | 2 |
Completeness [%] | 98.8 | 97.8 |
Redundancy | 5.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1M Mes pH 5.5, 24% PEG 3350 , VAPOR DIFFUSION, SITTING DROP, temperature 293K |