2DUB
ENOYL-COA HYDRATASE COMPLEXED WITH OCTANOYL-COA
Experimental procedure
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1996-10 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.240, 93.930, 246.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
R-factor | 0.204 * |
Rwork | 0.204 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dub |
RMSD bond length | 0.007 * |
RMSD bond angle | 1.180 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.075 * | 0.316 * |
Total number of observations | 275878 * | |
Number of reflections | 69852 * | 3307 * |
<I/σ(I)> | 7.7 | 4.1 |
Completeness [%] | 99.6 | 96 |
Redundancy | 3.95 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.2 * | PROTEIN SOLUTION: 4.5 MG/ML PROTEIN IN 20 MM POTASSIUM PHOSPHATE BUFFER, PH 7.2, 3 MM EDTA, 1 MM OCTANOYL-COA RESERVOIR SOLUTION: 2.2 M AMMONIUM SULFATE, 200 MM TRIETHANOLAMINE PH 7.5, 1MM DTT, 1MM NAN3, 1MM EDTA, 5% (V/V) N-OCTANOYL CRYSTALS GREW BY MIXING 1 MICROLITER PROTEIN SOLUTION WITH 1 MICROLITER RESERVOIR SOLUTION |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | ammonium salfate | 2.2-2.3 (M) | |
10 | 1 | drop | 0.5 (mM) | ||
11 | 1 | drop | EDTA | 2 (mM) | |
12 | 1 | drop | n-octanol | 2.5 (%(v/v)) | |
13 | 1 | drop | protein | 2.25 (mg/ml) | |
14 | 1 | drop | potassium phosphate | 10 (mM) | |
2 | 1 | reservoir | TEA | 200 (mM) | |
3 | 1 | reservoir | dithiothreitol | 1 (mM) | |
4 | 1 | reservoir | 1 (mM) | ||
5 | 1 | reservoir | EDTA | 1 (mM) | |
6 | 1 | reservoir | n-octanol | 5 (%(v/v)) | |
7 | 1 | drop | ammonium salfate | 2.1-2.15 (M) | |
8 | 1 | drop | TEA | 100 (mM) | |
9 | 1 | drop | dithiothreitol | 0.5 (mM) |