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 |