4R4U
Crystal structure of acyl-CoA thioesterase tesB from Yersinia pestis in complex with coenzyme A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-09 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.976, 171.369, 73.656 |
| Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
| Resolution | 85.680 - 2.200 |
| R-factor | 0.20454 |
| Rwork | 0.201 |
| R-free | 0.26592 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qfw |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.487 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.910 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.105 | 0.491 |
| Number of reflections | 60243 | |
| <I/σ(I)> | 10.3 | 4.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.7 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 296 | 22% PEG 3350, 200 mM sodium malonate , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
