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 |
