8C41
High resolution structure of the Streptococcus pneumoniae topoisomerase IV-DNA complex with the novel fluoroquinolone Delafloxacin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 157.471, 157.471, 212.339 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 115.010 - 2.393 |
| Rwork | 0.192 |
| R-free | 0.24320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.540 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.010 | 2.689 |
| High resolution limit [Å] | 2.393 | 2.394 |
| Rmerge | 0.564 | 4.363 |
| Rmeas | 0.569 | 4.483 |
| Rpim | 0.073 | 0.620 |
| Number of reflections | 70836 | 3517 |
| <I/σ(I)> | 8.4 | 1.8 |
| Completeness [%] | 96.3 | 84 |
| Redundancy | 60.8 | 49.5 |
| CC(1/2) | 1.000 | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 300 | 2.5% Tacsimate, 50 mM Na Cacodylate, 62.5 mM KCl, 7.5 mM MgCl2, 4-7.5% Isopropanol. 30% MPD as cryoprotectant |
