1LO7
X-ray structure of 4-Hydroxybenzoyl CoA Thioesterase complexed with 4-hydroxyphenacyl CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2001-03-28 |
| Detector | SBC-2 |
| Wavelength(s) | 0.981 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 51.500, 55.200, 93.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.500 |
| R-factor | 0.163 |
| Rwork | 0.161 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bvq |
| RMSD bond length | 0.013 |
| RMSD bond angle | 15.800 * |
| Data reduction software | d*TREK |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | TNT (5F) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.038 * | 0.173 * |
| Number of reflections | 20139 | 1828 * |
| <I/σ(I)> | 30.6 | 4 |
| Completeness [%] | 94.1 | 87 |
| Redundancy | 5.3 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sparse matrix screening * | 7 * | 4 * | PEG 8000, potassium chloride, succinate, 4-hydroxyphenacyl CoA, pH 5.0, batch at 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 14 (mg/ml) | |
| 2 | 1 | drop | HEPES | 10 (mM) | pH7.0 |
| 3 | 1 | drop | 200 (mM) | ||
| 4 | 1 | drop | 4-hydroxyphenacyl-CoA | 5 (mM) | |
| 5 | 1 | reservoir | PEG8000 | 10 (%) | |
| 6 | 1 | reservoir | 2 (%) | ||
| 7 | 1 | reservoir | succinate | 100 (mM) | pH5.0 |
