2VSU
A ternary complex of Hydroxycinnamoyl-CoA Hydratase-Lyase (HCHL) with acetyl-Coenzyme A and vanillin gives insights into substrate specificity and mechanism.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 287 |
| Detector technology | CCD |
| Collection date | 2007-07-21 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.081, 130.122, 144.743 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 96.670 - 1.900 |
| R-factor | 0.191 |
| Rwork | 0.188 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j5i |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.635 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.3.0037) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.670 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 0.690 |
| Number of reflections | 123802 | |
| <I/σ(I)> | 6.8 | 2.5 |
| Completeness [%] | 96.7 | 76.8 |
| Redundancy | 5.5 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | PROTEIN CONCENTRATION OF 10 MG ML-1 IN 11% (W/V) PEG 20 000 DA WITH 8% (V/V) PEG 550 DA MONOMETHYL ETHER, 0.8 M SODIUM FORMATE AND 0.2% (V/V) BUTANE 1,4-DIOL IN 0.05 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID BUFFER PH 5.6. 10MM FERULOYL-COA. |
