3IA2
Pseudomonas fluorescens esterase complexed to the R-enantiomer of a sulfonate transition state analog
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-06-21 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.1 |
Spacegroup name | P 32 |
Unit cell lengths | 146.215, 146.215, 129.964 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.570 - 1.650 |
R-factor | 0.19766 |
Rwork | 0.197 |
R-free | 0.20797 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1va4 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.775 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.570 | 1.710 |
High resolution limit [Å] | 1.650 | 1.650 |
Number of reflections | 364141 | |
<I/σ(I)> | 13.2 | 3 |
Completeness [%] | 97.4 | 91.2 |
Redundancy | 3.65 | 2.57 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.7 M ammonium sulfate, 3% PEG 400, 100 mM sodium-potassium phosphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |