4FJ1
Crystal Structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and genistein
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 | 62.370, 113.890, 69.400 |
Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
Resolution | 46.700 - 2.300 |
R-factor | 0.16102 |
Rwork | 0.159 |
R-free | 0.19881 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qwi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.391 |
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] | 50.000 | 2.450 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.060 | 0.247 |
Number of reflections | 40171 | |
<I/σ(I)> | 14.51 | 4.84 |
Completeness [%] | 95.6 | 94.9 |
Redundancy | 2.7 | 2.52 |
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, 1 mM NADP, 5% (V/V) DMSO, 2 mM genistein , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |