6CO5
Dehaloperoxidase B in complex with 6-Br-ortho-guaiacol
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 | 2016-12-08 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.521, 66.142, 68.394 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.377 - 1.686 |
R-factor | 0.1695 |
Rwork | 0.167 |
R-free | 0.20890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.007 |
RMSD bond angle | 0.922 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.730 |
High resolution limit [Å] | 1.686 | 1.686 |
Rmerge | 0.119 | 0.796 |
Rpim | 0.060 | 0.416 |
Number of reflections | 30799 | 1511 |
<I/σ(I)> | 14.1 | 1.9 |
Completeness [%] | 99.4 | 99 |
Redundancy | 4.8 | 4.7 |
CC(1/2) | 0.553 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG 3350, ammonium sulfate, sodium cacodylate |