4DW6
Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-12-07 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 121.410, 121.410, 33.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.390 - 2.000 |
| R-factor | 0.18585 |
| Rwork | 0.184 |
| R-free | 0.21906 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.136 |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 42.920 |
| High resolution limit [Å] | 2.000 |
| Completeness [%] | 99.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | THE CRYSTALLIZATION BUFFER: 1.4 - 1.65M AMMONIUM SULFATE, 15% GLYCEROL AND 0.1M MES PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
