2Y67
New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-14 |
| Detector | ADSC CCD |
| Spacegroup name | P 41 |
| Unit cell lengths | 65.326, 65.326, 134.707 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.890 - 1.850 |
| R-factor | 0.21211 |
| Rwork | 0.208 |
| R-free | 0.24852 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uag |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.378 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.890 | 1.960 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 45564 | |
| <I/σ(I)> | 33.79 | 3.06 |
| Completeness [%] | 84.3 | 55.3 |
| Redundancy | 5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | 6.0 MG/ML MURD, 20 MM HEPES PH 7.4, 200MM NACL, 5MM DITHIOTHREITOL, 0.05% (W/V) NAN3, 0.1M HEPES PH 7.5, 1.9 M AMMONIUM SULPHATE, 7% (W/V) PEG 400, 50 MM NACL |
