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 |
