7KE2
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+ 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 | 2020-02-12 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.953 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.446, 94.063, 97.203 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.180 - 2.590 |
R-factor | 0.2394 |
Rwork | 0.236 |
R-free | 0.27860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5w3k |
RMSD bond length | 0.002 |
RMSD bond angle | 0.426 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.180 | 2.680 |
High resolution limit [Å] | 2.590 | 2.590 |
Rpim | 0.042 | 0.431 |
Number of reflections | 22965 | 2131 |
<I/σ(I)> | 11.6 | |
Completeness [%] | 99.5 | 99.1 |
Redundancy | 6.58 |
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 |