6VO2
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor.
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 | 2018-04-06 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 64.039, 80.825, 66.803 |
Unit cell angles | 90.00, 92.61, 90.00 |
Refinement procedure
Resolution | 45.164 - 1.590 |
R-factor | 0.1641 |
Rwork | 0.163 |
R-free | 0.19990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5w3k |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.270 | 47.270 | 1.620 |
High resolution limit [Å] | 1.590 | 8.710 | 1.590 |
Rmerge | 0.072 | 0.022 | 0.417 |
Rmeas | 0.077 | 0.024 | 0.590 |
Rpim | 0.028 | 0.009 | 0.417 |
Total number of observations | 538308 | 4084 | 20 |
Number of reflections | 73135 | 591 | 17 |
<I/σ(I)> | 15.1 | 51.9 | 0.8 |
Completeness [%] | 80.0 | 99.1 | 0.4 |
Redundancy | 7.4 | 6.9 | 1.2 |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | 289.15 | 0.2M Sodium acetate pH 8.1 22.5% PEG 3350 |