6QX2
3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I23 |
| Synchrotron site | Diamond |
| Beamline | I23 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 187.640, 410.120, 93.940 |
| Unit cell angles | 90.00, 120.22, 90.00 |
Refinement procedure
| Resolution | 162.150 - 3.400 |
| R-factor | 0.17787 |
| Rwork | 0.176 |
| R-free | 0.20834 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xcs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.479 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 162.150 | 3.580 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Rmerge | 0.121 | 0.369 |
| Rmeas | 0.144 | 0.440 |
| Rpim | 0.077 | 0.237 |
| Number of reflections | 135780 | 20498 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 81.1 | 83.9 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 293 | 10% perg 5k mme, 150mM Bis Tris pH6.2 - see paper for details. |
