3EJ3
Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Detector technology | IMAGE PLATE |
Collection date | 2008-03-08 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.696, 97.314, 69.022 |
Unit cell angles | 90.00, 96.12, 90.00 |
Refinement procedure
Resolution | 68.680 - 1.700 |
R-factor | 0.18115 |
Rwork | 0.179 |
R-free | 0.21821 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s0y |
RMSD bond length | 0.013 |
RMSD bond angle | 1.487 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.700 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 70963 | |
Completeness [%] | 96.8 | 82.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 25% PEG 3350, 0.1 M Bis Tris pH 6.5, 0.1 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |