7NTH
Structure of TAK1 in complex with compound 54
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 | 2016-12-09 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 58.421, 134.783, 145.449 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.210 - 1.970 |
| R-factor | 0.1825 |
| Rwork | 0.180 |
| R-free | 0.22470 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.582 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.8.0158) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.210 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.081 | 0.445 |
| Rmeas | 0.096 | 0.530 |
| Rpim | 0.050 | 0.283 |
| Number of reflections | 40707 | 5958 |
| <I/σ(I)> | 7.1 | 1.3 |
| Completeness [%] | 99.3 | 99.9 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.996 | 0.910 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 293 | 0.30 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.6 |
