4KPE
Novel fluoroquinolones in complex with topoisomerase IV from S. pneumoniae and E-site G-gate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-05-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 157.830, 157.830, 210.710 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.819 - 3.430 |
| R-factor | 0.1562 |
| Rwork | 0.154 |
| R-free | 0.19470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.240 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.819 | 3.520 |
| High resolution limit [Å] | 3.430 | 3.430 |
| Rmerge | 0.122 | 0.398 |
| Number of reflections | 40043 | |
| <I/σ(I)> | 14.38 | 6.37 |
| Completeness [%] | 97.1 | 98.2 |
| Redundancy | 5.16 | 5.22 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 50 mM Na Cacodylate, 4-7% isopropanol, optimized mixture of salts, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
