6ONR
Dehaloperoxidase B in complex with substrate 4-methyl-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 | 59.206, 67.402, 67.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.220 - 1.350 |
| R-factor | 0.1275 |
| Rwork | 0.126 |
| R-free | 0.16096 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.706 |
| 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] | 37.220 | 1.385 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmeas | 0.046 | 0.438 |
| Rpim | 0.021 | 0.243 |
| Number of reflections | 56853 | 4091 |
| <I/σ(I)> | 35.3 | |
| Completeness [%] | 99.5 | 96.94 |
| Redundancy | 4.5 | 2.9 |
| CC(1/2) | 0.999 | 0.820 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulphate, sodium cacodylate |
