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 |