6J5L
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10e
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-25 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | H 3 2 |
Unit cell lengths | 104.193, 104.193, 203.838 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.090 - 2.300 |
R-factor | 0.22448 |
Rwork | 0.223 |
R-free | 0.25078 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4aoj |
RMSD bond length | 0.011 |
RMSD bond angle | 1.666 |
Data reduction software | XDS (Oct 15, 2015) |
Data scaling software | Aimless (0.7.3) |
Phasing software | MOLREP (11.6.04) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.370 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.043 | 1.434 |
Rmeas | 0.048 | 1.624 |
Rpim | 0.021 | 0.749 |
Number of reflections | 19224 | 1852 |
<I/σ(I)> | 26.2 | 1.8 |
Completeness [%] | 99.9 | 99.2 |
Redundancy | 9.6 | 8.8 |
CC(1/2) | 1.000 | 0.862 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.3 | 293 | 0.65 M Ammonium sulfate, 0.1 M Sodium Citrate pH 5.3 |