6WAA
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 94.590, 157.481, 144.060 |
| Unit cell angles | 90.00, 94.93, 90.00 |
Refinement procedure
| Resolution | 82.080 - 3.200 |
| R-factor | 0.275 |
| Rwork | 0.274 |
| R-free | 0.30100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5eix |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 143.527 | 3.370 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.257 | 1.906 |
| Number of reflections | 69233 | 10085 |
| <I/σ(I)> | 4.7 | 0.8 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 20 mM magnesium chloride, 40 mM lithium chloride, 2 mM hexamine cobalt chloride, 40 mM sodium cacodylate trihydrate, pH 5.5, 30% MPD |
