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 |