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 |
