7KH7
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+, NADPH, and NSC116565
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 | PIXEL |
| Collection date | 2019-11-01 |
| Detector | DECTRIS EIGER2 X 1M |
| Wavelength(s) | 0.953 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.922, 92.085, 101.645 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.840 - 2.630 |
| R-factor | 0.2522 |
| Rwork | 0.246 |
| R-free | 0.30340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w3k |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.538 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.840 | 2.740 |
| High resolution limit [Å] | 2.620 | 2.620 |
| Rmerge | 0.510 | |
| Rpim | 0.050 | 0.511 |
| Number of reflections | 20203 | 2352 |
| <I/σ(I)> | 9.7 | 1.4 |
| Completeness [%] | 99.6 | 96.8 |
| Redundancy | 13.44 | 15.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | 289.5 | 0.2 M sodium acetate pH 8.1, 32.5% PEG3350 |
