4RLU
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with 2',4,4'-trihydroxychalcone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site | Photon Factory |
Beamline | BL-5A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-15 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 82.376, 82.376, 141.509 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.657 - 2.198 |
R-factor | 0.1868 |
Rwork | 0.185 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4rlj |
RMSD bond length | 0.003 |
RMSD bond angle | 0.711 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
High resolution limit [Å] | 2.198 | 4.740 | 2.198 |
Rmerge | 0.060 | 0.032 | 0.419 |
Number of reflections | 25514 | ||
<I/σ(I)> | 14.1 | ||
Completeness [%] | 99.7 | 98.5 | 100 |
Redundancy | 9.3 | 8.6 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 100 mM HEPES, pH 7.5, 26% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 289K |