5CXI
Crystal structure of Mycobacterium tuberculosis KstR in complex with 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA (4-BNC-CoA)
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 | 2015-03-26 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 49.777, 67.264, 124.234 |
Unit cell angles | 90.00, 96.79, 90.00 |
Refinement procedure
Resolution | 39.831 - 2.000 |
R-factor | 0.2446 |
Rwork | 0.243 |
R-free | 0.27520 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 0.614 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2006: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.880 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 1.042 | |
Number of reflections | 27478 | |
<I/σ(I)> | 0.19 | 3.4 |
Completeness [%] | 99.6 | 99 |
Redundancy | 8.3 | 8.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M MES/imidazole pH 6.5, 10% PEG 4000, 20% glycerol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassiuml L-tartrate, 0.02 M sodium oxamate |