4KN3
Structure of the Y34NS91G double mutant of Dehaloperoxidase from Amphitrite ornata with 2,4,6-trichlorophenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.982, 67.657, 67.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.520 - 1.780 |
| R-factor | 0.1366 |
| Rwork | 0.133 |
| R-free | 0.21370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.742 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.820 |
| High resolution limit [Å] | 1.780 | 4.860 | 1.790 |
| Rmerge | 0.040 | 0.023 | 0.121 |
| Number of reflections | 26181 | ||
| <I/σ(I)> | 20.2 | ||
| Completeness [%] | 98.8 | 90.6 | 97.9 |
| Redundancy | 3 | 3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 28-32% PEG4K, .2M ammonium sulfate, .02M sodium cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 277K |
