3ZOS
Structure of the DDR1 kinase domain in complex with ponatinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-01-30 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.951, 61.733, 80.193 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 45.410 - 1.920 |
| R-factor | 0.20757 |
| Rwork | 0.206 |
| R-free | 0.23416 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4at5 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.488 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.370 | 1.970 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.140 | 0.780 |
| Number of reflections | 49502 | |
| <I/σ(I)> | 9.1 | 2.7 |
| Completeness [%] | 99.0 | 98.7 |
| Redundancy | 6.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M BIS-TRIS PH 5.5, 25% PEG 3350 |
