4TVT
New ligand for thaumatin discovered using acoustic high throughput screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-26 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 57.837, 57.837, 149.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.950 - 1.200 |
| R-factor | 0.1455 |
| Rwork | 0.145 |
| R-free | 0.16275 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1thi |
| RMSD bond length | 0.033 |
| RMSD bond angle | 2.867 |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.950 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.029 | 0.347 |
| Number of reflections | 68461 | |
| <I/σ(I)> | 42.81 | 1 |
| Completeness [%] | 89.8 | 23.6 |
| Redundancy | 14.6 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 291 | 1.5M NaK Tartrate, 0.1M Bis Tris pH 6.6 |
