5HPQ
Crystal structure of cyclohexadienyl dehydratase from Pseudomonas aeruginosa bound to acetate
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 | 2014-10-30 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | H 3 |
Unit cell lengths | 124.890, 124.890, 40.630 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.050 - 2.050 |
R-factor | 0.17913 |
Rwork | 0.176 |
R-free | 0.24099 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kbr |
RMSD bond length | 0.016 |
RMSD bond angle | 1.781 |
Data reduction software | iMOSFLM (7.0.9) |
Data scaling software | Aimless (0.1.29) |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.030 | 2.110 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.110 | 0.579 |
Number of reflections | 14471 | |
<I/σ(I)> | 8.3 | 1.6 |
Completeness [%] | 97.9 | 82.3 |
Redundancy | 4.8 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 291 | 1 uL 10 mg/mL protein (20 mM TRIS pH 8.0, 100 mM NaCl, 0.5 mM DTT, 10% glycerol) + 1 uL 18% PEG 3350, 0.2 M ammonium acetate, 0.1 M TRIS pH 8.2 |