3PN1
Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Detector technology | CCD |
| Detector | RIGAKU SATURN 944 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 137.806, 137.806, 56.023 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.950 - 2.000 |
| R-factor | 0.2029 |
| Rwork | 0.201 |
| R-free | 0.23120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.052 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 25.950 |
| High resolution limit [Å] | 2.000 |
| Number of reflections | 36612 |
| Completeness [%] | 99.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 16% (w/v) polyethylene glycol (PEG) 3500, 350mM sodium potassium tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP |
