6CKE
Dehaloperoxidase B in complex with 4-Br-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 | 59.399, 66.454, 68.207 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.000 - 1.370 |
R-factor | 0.1749 |
Rwork | 0.174 |
R-free | 0.19270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.898 |
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] | 29.000 | 1.410 |
High resolution limit [Å] | 1.370 | 1.370 |
Rmerge | 0.075 | 0.662 |
Rpim | 0.037 | 0.339 |
Number of reflections | 57274 | 2821 |
<I/σ(I)> | 22.4 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 4.8 | 4.7 |
CC(1/2) | 0.746 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG 3350, ammonium sulfate, sodium cacodylate |