6CH5
Dehaloperoxidase B in complex with substrate 4-Nitroguaiacol
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 | 2017-10-12 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.649, 66.367, 68.218 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.360 - 1.650 |
| R-factor | 0.155 |
| Rwork | 0.153 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.697 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.360 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.076 | 0.326 |
| Number of reflections | 31440 | |
| <I/σ(I)> | 19.776 | |
| Completeness [%] | 99.3 | 96.8 |
| Redundancy | 4.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | PEG 3350, ammonium sulfate,sodium cacodylate, pH 6.5 |
