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 |