4L53
Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol 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 | 2010-11-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 58.568, 134.530, 143.689 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.210 - 2.550 |
| R-factor | 0.21084 |
| Rwork | 0.209 |
| R-free | 0.23757 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.229 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.210 | 2.800 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.050 | 0.444 |
| Number of reflections | 18955 | |
| Completeness [%] | 98.1 | 99 |
| Redundancy | 3.2 | 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 |
