4FJ0
Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and 3,7-dihydroxy flavone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-07-16 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.2 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.340, 113.250, 69.310 |
Unit cell angles | 90.00, 102.76, 90.00 |
Refinement procedure
Resolution | 43.410 - 2.200 |
R-factor | 0.17173 |
Rwork | 0.170 |
R-free | 0.20469 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qwi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.389 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.000 | 2.330 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.079 | 0.267 |
Number of reflections | 45372 | |
<I/σ(I)> | 11.8 | 3.71 |
Completeness [%] | 95.1 | 82.4 |
Redundancy | 3.5 | 2.65 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 30% (W/V) PEG 2000 MME, 0.1M KCNS, 5 mM NADP. Crystals soaked for 24 hours in: 30% (W/V) PEG 2000 MME, 0.1M KCNS, 15% (V/V)ETHYLENE GLYCOLE, 5% (V/V) DMSO, 1 mM NADP, 0.8 mM 3,7-dihydroxyflavone, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |