2Y66
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 | 65.604, 65.604, 134.892 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.390 - 1.490 |
| R-factor | 0.19003 |
| Rwork | 0.187 |
| R-free | 0.21686 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uag |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.384 |
| 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] | 46.390 | 1.580 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Number of reflections | 87984 | |
| <I/σ(I)> | 37.8 | 2.98 |
| Completeness [%] | 85.8 | 55.4 |
| Redundancy | 5.2 | 3.8 |
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 |
