1Q4U
Crystal structure of 4-hydroxybenzoyl CoA thioesterase from arthrobacter sp. strain SU complexed with 4-hydroxybenzyl CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 110 |
Detector technology | AREA DETECTOR |
Collection date | 2002-05-30 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 112.900, 112.900, 60.600 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.600 |
R-factor | 0.175 |
Rwork | 0.173 |
R-free | 0.21300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1q4t |
RMSD bond length | 0.012 |
RMSD bond angle | 17.200 * |
Data reduction software | SAINT |
Data scaling software | SAINT |
Phasing software | TNT |
Refinement software | TNT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.041 * | 0.296 * |
Number of reflections | 57216 | 5007 * |
<I/σ(I)> | 39.1 | 4.1 |
Completeness [%] | 97.6 | 86.3 |
Redundancy | 7.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 4 * | PEG-3400, MOPS, LiCl, KCl, 4-hydroxybenzyl CoA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 18 (mg/ml) | |
2 | 1 | drop | HEPES | 10 (mM) | pH7.5 |
3 | 1 | drop | 150 (mM) | ||
4 | 1 | drop | 1,4-dithio-D,L-threitol | 1 (mM) | |
5 | 1 | reservoir | PEG3400 | 17-20 (%) | |
6 | 1 | reservoir | MOPS | 100 (mM) | pH7.0 |
7 | 1 | reservoir | 200 (mM) |