2FLZ
The X-ray structure of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) with a sulfate ion bound in the active site
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 | 2005-09-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.90 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 140.763, 140.763, 140.763 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.040 - 2.750 |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | cis-3-chloroacrylic acid dehalogenase inactivated (1FLT) |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.870 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Number of reflections | 24413 | |
| <I/σ(I)> | 19.2 | 3.5 |
| Completeness [%] | 99.9 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 298 | equal amounts of protein solution (10 mg/mL) and well solution containing 10% (v/v) 2-propanol as a precipitant, 100 mM phosphate-citrate buffer, pH 4.2, and 0.2 M Li2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
