6OO8
Dehaloperoxidase B in complex with substrate pentachlorophenol
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 | 2019-02-21 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.690, 67.220, 67.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.510 - 1.800 |
| R-factor | 0.17845 |
| Rwork | 0.176 |
| R-free | 0.21773 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.691 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.510 | 1.847 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmeas | 0.095 | 0.835 |
| Rpim | 0.042 | 0.371 |
| Number of reflections | 23034 | 1742 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 92.4 | 96.12 |
| Redundancy | 4.6 | 4.4 |
| CC(1/2) | 0.997 | 0.872 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 5000, ammonium sulphate, sodium cacodylate |
