1PS9
The Crystal Structure and Reaction Mechanism of E. coli 2,4-Dienoyl CoA Reductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-08-21 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.601, 109.227, 110.304 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.200 |
R-factor | 0.205 |
Rwork | 0.203 |
R-free | 0.24400 * |
Structure solution method | MAD |
RMSD bond length | 0.010 * |
RMSD bond angle | 1.400 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SHARP |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.057 | 0.249 |
Total number of observations | 898148 * | |
Number of reflections | 42467 * | |
<I/σ(I)> | 30.3 | 7.8 |
Completeness [%] | 94.8 | 61.2 |
Redundancy | 21.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292.5 | PEG 5000, sodium acetate, ammonium sulfate, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 19.5K |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292.5 | PEG 5000, sodium acetate, ammonium sulfate, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 19.5K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG5000 MME | 30 (%) | |
2 | 1 | reservoir | sodium acetate | 0.2 (M) | |
3 | 1 | reservoir | ammonium sulfate | 0.1 (M) | |
4 | 1 | reservoir | MOPS | 0.1 (M) | pH6.5 |
5 | 1 | drop | PEG5000 MME | 18 (%) | |
6 | 1 | drop | sodium acetate | 180 (mM) | |
7 | 1 | drop | ammonium sulfate | 90 (mM) | |
8 | 1 | drop | MOPS | 90 (mM) | pH6.5 |
9 | 1 | drop | protein | 15 (mg/ml) |