3TEA
Crystal structure of Arthrobacter sp. strain su 4-hydroxybenzoyl CoA thioesterase double mutant Q58E/E73A complexed with 4-hydroxyphenacyl CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2002-07-16 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 112.800, 112.800, 60.900 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.800 |
R-factor | 0.20734 |
Rwork | 0.205 |
R-free | 0.24415 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3r37 |
RMSD bond length | 0.012 |
RMSD bond angle | 2.159 |
Data reduction software | SAINT |
Data scaling software | SAINT |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.078 | 0.334 |
Number of reflections | 37991 | |
<I/σ(I)> | 30.1 | 2.1 |
Completeness [%] | 96.2 | 92.6 |
Redundancy | 4.1 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 20% PEG3400, 100 MM MOPS, 200 MM LICL, 1 MM 4-HYDROXYPHENACYL COA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |