5TIE
x-ray structure of acyl-CoA thioesterase I, TesA, mutant M141L/Y145K/L146K at pH 7.5 in complex with octanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-24 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.759, 55.306, 42.220 |
| Unit cell angles | 90.00, 104.91, 90.00 |
Refinement procedure
| Resolution | 40.800 - 1.150 |
| R-factor | 0.13074 |
| Rwork | 0.129 |
| R-free | 0.16253 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5tid |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.904 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.250 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.045 | 0.210 |
| Number of reflections | 62723 | |
| <I/σ(I)> | 11 | 2.7 |
| Completeness [%] | 98.2 | 91.8 |
| Redundancy | 2.3 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 24-28% PEG-5000, 100 mM Hepes, 3 mM octanoic acid |
