2VSS
Wild-type Hydroxycinnamoyl-CoA hydratase lyase in complex with acetyl- CoA and vanillin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 287 |
| Collection date | 2007-08-06 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.223, 130.595, 144.663 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 97.130 - 2.220 |
| R-factor | 0.186 |
| Rwork | 0.183 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j5i |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.966 |
| 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] | 97.130 | 2.270 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmerge | 0.120 | 0.370 |
| Number of reflections | 73967 | |
| <I/σ(I)> | 9 | 2.9 |
| Completeness [%] | 91.5 | 50.3 |
| Redundancy | 5.2 | 4.7 |
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 |
