3SDG
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 121.820, 121.820, 33.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.790 - 1.870 |
| R-factor | 0.20489 |
| Rwork | 0.203 |
| R-free | 0.25038 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.047 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.790 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 20446 | |
| Completeness [%] | 99.7 | 98.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 1.65M Ammonium Sulfate, 15% Glycerol, 0.1M MES pH6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
