7VKN
Crystal structure of TrkA (G595R) kinase with repotrectinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 105.417, 105.417, 204.988 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.950 - 2.700 |
| R-factor | 0.18594 |
| Rwork | 0.182 |
| R-free | 0.25615 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4yne |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.517 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.940 | 2.830 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.048 | 0.478 |
| Number of reflections | 11040 | 1439 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 90.9 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 3.0M NaCl, 0.1M Bis-Tris pH 6.5 |
