5TIC
X-ray structure of wild-type E. coli Acyl-CoA thioesterase I at pH 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-04 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.922, 82.124, 53.903 |
| Unit cell angles | 90.00, 90.44, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.650 |
| R-factor | 0.18804 |
| Rwork | 0.186 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u8u |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.768 |
| 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 | 1.750 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.068 | 0.378 |
| Number of reflections | 42019 | |
| <I/σ(I)> | 10.6 | 1.9 |
| Completeness [%] | 98.0 | 94.9 |
| Redundancy | 3.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 22-26% PEG-5000, 100 mM homopipesa |
