1Q4T
crystal structure of 4-hydroxybenzoyl CoA thioesterase from Arthrobacter sp. strain SU complexed with 4-hydroxyphenyl CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 110 |
| Detector technology | AREA DETECTOR |
| Collection date | 2002-05-10 |
| Detector | SIEMENS HI-STAR |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 112.500, 112.500, 60.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.600 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.21900 |
| Structure solution method | MIR |
| RMSD bond length | 0.012 |
| RMSD bond angle | 16.900 * |
| Data reduction software | SAINT |
| Data scaling software | SAINT |
| Phasing software | CNS |
| 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 | 0.049 * | 0.391 * |
| Number of reflections | 58417 * | 4693 * |
| <I/σ(I)> | 35.1 | 1.7 |
| Completeness [%] | 97.1 * | 81 |
| Redundancy | 7.4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 4 * | PEG-3400, MOPS, LiCl, KCl, 4-hydroxyphenacyl 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) |
