1LO8
X-ray crystal structure of 4-hydroxybenzoyl CoA thioesterase 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 | 2001-11-08 |
| Detector | SIEMENS HI-STAR |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 49.400, 54.600, 93.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.800 |
| R-factor | 0.193 |
| Rwork | 0.192 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bvq |
| RMSD bond length | 0.013 |
| RMSD bond angle | 17.600 * |
| Data scaling software | SAINT |
| Phasing software | AMoRE |
| Refinement software | TNT (5F) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.880 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.051 * | 0.261 * |
| Number of reflections | 11789 | 1352 * |
| <I/σ(I)> | 19.2 | 2.7 |
| Completeness [%] | 98.0 | 91.2 |
| Redundancy | 3.3 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sparse matrix screening * | 7 * | 4 * | PEG 8000, potassium chloride, succinate, 4-hydroxybenzyl 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 |
