4CC6
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 | 2011-11-21 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 171.031, 39.780, 48.950 |
| Unit cell angles | 90.00, 89.92, 90.00 |
Refinement procedure
| Resolution | 42.510 - 2.010 |
| R-factor | 0.2323 |
| Rwork | 0.229 |
| R-free | 0.29580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3jsl |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.500 | 42.500 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.160 | 0.610 |
| Number of reflections | 21180 | |
| <I/σ(I)> | 5.1 | 1.7 |
| Completeness [%] | 95.3 | 95 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.5 |
