3SFI
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
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| 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 | 120.760, 120.760, 33.570 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.340 - 2.310 |
| R-factor | 0.22043 |
| Rwork | 0.218 |
| R-free | 0.27390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t56 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.919 |
| 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] | 33.570 | 2.370 |
| High resolution limit [Å] | 2.310 | 2.310 |
| Number of reflections | 10878 | |
| Completeness [%] | 95.1 | 99.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | The crystallization buffer contained: 1.4 - 1.65M Ammonium Sulfate, 15% Glycerol and 0.1M MES pH6.7. , VAPOR DIFFUSION, HANGING DROP, temperature 293K |
