3QWI
Crystal structure of a 17beta-hydroxysteroid dehydrogenase (holo form) from fungus Cochliobolus lunatus in complex with NADPH and coumestrol
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 | CCD |
Collection date | 2008-08-05 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 63.410, 116.810, 70.430 |
Unit cell angles | 90.00, 103.14, 90.00 |
Refinement procedure
Resolution | 33.860 - 2.500 |
R-factor | 0.1646 |
Rwork | 0.161 |
R-free | 0.23264 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qwf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.111 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0094) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.290 | 2.630 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.078 | 0.347 |
Number of reflections | 34093 | |
<I/σ(I)> | 11.3 | 3 |
Completeness [%] | 98.0 | 91.6 |
Redundancy | 3.4 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293 | 30% (W/V) PEG 2000 MME, 0.1M KCNS, 15% (V/V) Crystals soaked in: 30% (W/V) PEG 2000 MME, 0.1M KCNS, 15% (V/V) ETHYLENE GLYCOLE, 5% (V/V) DMSO, 2MM COUMESTROL, PH 7.9, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |