2X5O
Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-14 |
| Detector | ADSC CCD |
| Spacegroup name | P 41 |
| Unit cell lengths | 66.091, 66.091, 135.781 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.360 - 1.460 |
| R-factor | 0.1868 |
| Rwork | 0.185 |
| R-free | 0.21672 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uag |
| 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] | 47.360 | 1.550 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.040 | 0.410 |
| Number of reflections | 93804 | |
| <I/σ(I)> | 29 | 3 |
| Completeness [%] | 86.2 | 52 |
| Redundancy | 5.2 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 1.8 M (NH4)2SO4, 7% PEG 400, 100 MM NACL, 100MM HEPES, PH 7.5 |
