6ONX
Dehaloperoxidase B in complex with substrate 4-Br-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 | 59.043, 67.614, 67.566 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.470 - 1.700 |
| R-factor | 0.16589 |
| Rwork | 0.164 |
| R-free | 0.20598 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.837 |
| 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] | 44.470 | 1.743 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmeas | 0.051 | 0.544 |
| Rpim | 0.023 | 0.264 |
| Number of reflections | 28874 | 1979 |
| <I/σ(I)> | 31.5 | |
| Completeness [%] | 99.5 | 94.9 |
| Redundancy | 4.7 | 3.9 |
| CC(1/2) | 0.997 | 0.775 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulfate, sodium cacodylate |
