2IOD
Binding of two substrate analogue molecules to dihydroflavonol-4-reductase alters the functional geometry of the catalytic site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-11-19 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0400 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.231, 177.958, 92.597 |
Unit cell angles | 90.00, 104.77, 90.00 |
Refinement procedure
Resolution | 89.440 - 2.060 |
R-factor | 0.193 |
Rwork | 0.189 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c29 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.925 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.535 | 2.170 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.093 | 0.505 |
Total number of observations | 30567 | |
Number of reflections | 89953 | |
<I/σ(I)> | 4 | 2.1 |
Completeness [%] | 99.0 | 94.1 |
Redundancy | 3.2 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 50mM NaCl, 29% PEG3350, 100mM Hepes, 3mM NaN3, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K |