5FTO
Crystal structure of the ALK kinase domain in complex with Entrectinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-04-10 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.435, 58.471, 105.089 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.340 - 2.220 |
| R-factor | 0.19916 |
| Rwork | 0.196 |
| R-free | 0.25701 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xba |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.129 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.030 | 2.320 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.120 | 0.530 |
| Number of reflections | 16537 | |
| <I/σ(I)> | 13.5 | 3.2 |
| Completeness [%] | 97.5 | 83.4 |
| Redundancy | 5.8 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 18% PEG3350, 0.1 M TRIS/HCL PH 8.5 |
