2FLT
The X-ray structure of the cis-3-chloroacrylic acid dehalogenase cis-CaaD inactivated with (R)-Oxirane-2-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-02-12 |
Detector | MACSCIENCE |
Wavelength(s) | 1.5418 |
Spacegroup name | P 63 |
Unit cell lengths | 59.457, 59.457, 57.909 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.960 - 2.100 |
Rwork | 0.204 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | trans-3-chloroacrylic acid dehalogenase (CaaD PDB ID: 1S0Y) |
RMSD bond length | 0.007 |
RMSD bond angle | 1.300 |
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] | 30.000 | 2.200 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 6850 | |
<I/σ(I)> | 19.8 | 5.5 |
Completeness [%] | 100.0 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | equal amounts of protein solution (10 mg/mL) and well solution containing 1.6 M potassium sodium phosphate and 100 mM HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |