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 |
