4C3Y
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-19 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 107.747, 132.142, 363.597 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.420 - 2.300 |
R-factor | 0.21236 |
Rwork | 0.210 |
R-free | 0.24882 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.012 |
RMSD bond angle | 1.415 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.420 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.130 | 0.720 |
Number of reflections | 229728 | |
<I/σ(I)> | 7.2 | 1.9 |
Completeness [%] | 99.5 | 96.7 |
Redundancy | 4.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 2% (V/V) PEG (POLYETHYLENE GLYCOL) 400, 0.1 M HEPES (4-(2-HYDROXYETHYL)-1-PIPERAZINEETHANESULFONIC ACID) BUFFER PH 7.5, 2.0 M AMMONIUM SULFATE. SITTING DROP. TEMPERATURE 293 K. THE PROTEIN SOLUTION SAMPLE WAS INCUBATED WITH 1,4-ANDROSTADIENE-3,17-DIONE POWDER ON ICE FOR 3 H PRIOR TO THE CRYSTALLIZATION EXPERIMENT. |