5V5J
oxyferrous Dehaloperoxidase B
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 | 2014-10-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.581, 67.018, 68.448 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.290 - 1.814 |
R-factor | 0.1683 |
Rwork | 0.166 |
R-free | 0.19470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.866 |
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 | 1.859 |
High resolution limit [Å] | 1.814 | 1.814 |
Rmerge | 0.071 | 0.623 |
Number of reflections | 24707 | 1176 |
<I/σ(I)> | 21.5 | |
Completeness [%] | 98.9 | 96.4 |
Redundancy | 6.8 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG4000, ammonium sulfate, cacodylate buffer |