6AQJ
Crystal structures of Staphylococcus aureus ketol-acid reductoisomerase in complex with two transition state analogs that have biocidal activity.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-07-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.092, 80.732, 66.639 |
| Unit cell angles | 90.00, 92.58, 90.00 |
Refinement procedure
| Resolution | 34.516 - 1.373 |
| R-factor | 0.1539 |
| Rwork | 0.154 |
| R-free | 0.17190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w3k |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.523 |
| 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] | 34.516 | 1.400 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.061 | 0.701 |
| Rpim | 0.026 | 0.308 |
| Number of reflections | 138197 | 6329 |
| <I/σ(I)> | 13.1 | 1.9 |
| Completeness [%] | 97.9 | 90.4 |
| Redundancy | 7.5 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | 291.15 | 0.2M Sodium acetate, 22.5% PEG3350 |
