4L3P
Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2008-11-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0001 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 58.299, 133.751, 144.502 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.060 - 2.680 |
| R-factor | 0.23137 |
| Rwork | 0.229 |
| R-free | 0.26825 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eva |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.992 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.060 | 2.890 |
| High resolution limit [Å] | 2.680 | 2.680 |
| Rmerge | 0.061 | 0.437 |
| Number of reflections | 16317 | |
| Completeness [%] | 92.1 | 95.3 |
| Redundancy | 3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M Tris, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
