4JQ7
Crystal structure of EGFR kinase domain in complex with compound 2a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL12B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL12B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-25 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 145.933, 145.933, 145.933 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.730 |
| R-factor | 0.20835 |
| Rwork | 0.207 |
| R-free | 0.23714 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1m17 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.945 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP (9.2) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.830 |
| High resolution limit [Å] | 2.730 | 2.730 |
| Rmerge | 0.081 | 0.498 |
| Number of reflections | 13929 | |
| <I/σ(I)> | 15.52 | 2.56 |
| Completeness [%] | 99.1 | 98.6 |
| Redundancy | 7.49 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 1.0M Ammonium citrate tribase, 0.1M Bis-Tris propane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
