5KL9
Crystal structure of a putative acyl-CoA thioesterase EC709/ECK0725 from Escherichia coli in complex with CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-04-22 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.702, 97.195, 96.114 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.878 - 2.220 |
R-factor | 0.1951 |
Rwork | 0.193 |
R-free | 0.23940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s5u |
RMSD bond length | 0.005 |
RMSD bond angle | 0.906 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.260 |
High resolution limit [Å] | 2.220 | 2.220 |
Rmerge | 0.088 | 0.709 |
Number of reflections | 29725 | |
<I/σ(I)> | 19.76 | 2.18 |
Completeness [%] | 98.7 | 99.2 |
Redundancy | 3.4 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2 M ammonium sulfate, 1% PEG200, 2.5 mM hexanoyl-CoA |