6ONK
Dehaloperoxidase B in complex with substrate 4-Cl-cresol
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 | 59.234, 68.025, 66.761 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.650 - 1.500 |
| R-factor | 0.13154 |
| Rwork | 0.129 |
| R-free | 0.18284 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.847 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.650 | 1.540 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmeas | 0.099 | 0.470 |
| Rpim | 0.051 | 0.282 |
| Number of reflections | 40677 | 2502 |
| <I/σ(I)> | 17.6 | 1.85 |
| Completeness [%] | 97.9 | 82.41 |
| Redundancy | 3.5 | 2.3 |
| CC(1/2) | 0.988 | 0.751 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulphate, sodium cacodylate |
