5UGB
Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
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 | 2013-03-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 146.706, 146.706, 146.706 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.890 - 2.530 |
| R-factor | 0.216 |
| Rwork | 0.215 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.900 |
| Data scaling software | SCALA |
| Phasing software | CNX |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.890 | 2.670 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Rmerge | 0.614 | |
| Number of reflections | 17636 | |
| <I/σ(I)> | 33.3 | 4.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.5 | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | Buffer: 0.1 M MES (pH 6.90) Salt: 1.2 M Potassium sodium tartrate tetrahydrate |
