7NTI
Structure of TAK1 in complex with compound 22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-27 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 58.165, 134.542, 152.693 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.600 - 1.980 |
| R-factor | 0.2219 |
| Rwork | 0.221 |
| R-free | 0.24910 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.700 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.8.0155) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.090 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.060 | 0.576 |
| Rmeas | 0.072 | 0.693 |
| Rpim | 0.040 | 0.380 |
| Number of reflections | 37946 | 6025 |
| <I/σ(I)> | 10.9 | 1.9 |
| Completeness [%] | 90.4 | 99.2 |
| Redundancy | 3 | 3.1 |
| CC(1/2) | 0.999 | 0.666 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 0.60 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.9 |
