3C1T
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) | 1.04 |
| 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 | 89.090 - 2.252 |
| R-factor | 0.18943 |
| Rwork | 0.186 |
| R-free | 0.25548 |
| 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 | MOLREP |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.080 | 2.370 |
| High resolution limit [Å] | 2.252 | 2.252 |
| Rmerge | 0.079 | 0.289 |
| Number of reflections | 69437 | |
| <I/σ(I)> | 5.4 | 2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | NaCl 50 mM, PEG 3350 29%, Hepes 100 mM, NaN3 3 mM, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
