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. |