2VQ5
X-ray structure of Norcoclaurine synthase from Thalictrum flavum in complex with dopamine and hydroxybenzaldehyde
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 86.474, 86.474, 117.977 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.090 |
R-factor | 0.22312 |
Rwork | 0.221 |
R-free | 0.26605 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vne |
RMSD bond length | 0.010 |
RMSD bond angle | 1.288 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.080 | 0.510 |
Number of reflections | 30118 | |
<I/σ(I)> | 13 | 2 |
Completeness [%] | 97.8 | 98.3 |
Redundancy | 3.3 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.5 | AMMONIUM SULFATE 1.4-1.8 M, NACL 0.2 M, ACETATE BUFFER PH 4.0-4.5 |