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 |