5V5N
Crystal structure of Takinib bound to TAK1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-16 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.97914 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 58.340, 134.227, 143.385 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.995 - 2.006 |
R-factor | 0.194 |
Rwork | 0.193 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2eva |
RMSD bond length | 0.003 |
RMSD bond angle | 0.533 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2341: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.065 | 0.763 |
Number of reflections | 34990 | |
<I/σ(I)> | 28.46 | 1.59 |
Completeness [%] | 91.8 | |
Redundancy | 11.6 | |
CC(1/2) | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 10mM DTT. 20% Ethyleneglycol as cryoprotectant. |