4CC5
Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase
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 | 2011-04-08 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 170.363, 39.523, 48.587 |
| Unit cell angles | 90.00, 90.13, 90.00 |
Refinement procedure
| Resolution | 85.180 - 1.880 |
| R-factor | 0.1932 |
| Rwork | 0.189 |
| R-free | 0.26400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3jsl |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.473 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0031) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.000 | 1.900 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.120 | 0.460 |
| Number of reflections | 26855 | |
| <I/σ(I)> | 7 | 2.1 |
| Completeness [%] | 97.4 | 93.4 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 1.6M (NH4)2SO4, pH 7.5 |
