6BUL
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-03-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.825, 78.912, 69.370 |
| Unit cell angles | 90.00, 101.10, 90.00 |
Refinement procedure
| Resolution | 39.456 - 1.880 |
| R-factor | 0.1648 |
| Rwork | 0.163 |
| R-free | 0.20910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w3k |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.395 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.500 | 1.920 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.063 | 0.476 |
| Rpim | 0.045 | 0.345 |
| Number of reflections | 56182 | 3161 |
| <I/σ(I)> | 9.1 | 1.7 |
| Completeness [%] | 98.8 | 87.4 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289.15 | 0.2 M Sodium acetate, pH 8.0, 22.5% PEG3350 |
