5TIF
x-ray structure of acyl-CoA thioesterase I, TesA, triple mutant M141L/Y145K/L146K 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 | 2016-07-19 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.500, 55.000, 42.000 |
| Unit cell angles | 90.00, 104.90, 90.00 |
Refinement procedure
| Resolution | 40.590 - 0.970 |
| R-factor | 0.12276 |
| Rwork | 0.122 |
| R-free | 0.13736 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5tid |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.012 |
| 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 | 1.070 |
| High resolution limit [Å] | 0.970 | 0.970 |
| Rmerge | 0.060 | 0.278 |
| Number of reflections | 102836 | |
| <I/σ(I)> | 11.8 | 2.4 |
| Completeness [%] | 97.8 | 92.8 |
| Redundancy | 4.1 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 20-25% PEG-5000, 100 mM homopipes, 3 mM octanoic acid |
