4FJ2
Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A
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 | 62.430, 115.280, 69.600 |
Unit cell angles | 90.00, 102.93, 90.00 |
Refinement procedure
Resolution | 33.430 - 2.500 |
R-factor | 0.16853 |
Rwork | 0.166 |
R-free | 0.20801 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qwi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.406 |
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] | 35.000 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.033 | 0.212 |
Number of reflections | 32695 | |
<I/σ(I)> | 19 | 6.63 |
Completeness [%] | 76.7 | 50.1 |
Redundancy | 2.3 | 2.27 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 30% (W/V) PEG 2000 MME, 0.1M KCNS, 5mM NADP, Crystals soaked for 24 hours in: 30% (W/V) PEG 2000 MME, 0.1M KCNS, 1mM NADP, 5% (V/V) DMSO, 2 mM biochanin A , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |