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 |