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 |