6ONG
Dehaloperoxidate B in complex with substrate 4-F-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 MX300HE |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.084, 67.237, 67.825 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.550 - 1.420 |
| R-factor | 0.14702 |
| Rwork | 0.145 |
| R-free | 0.18378 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.631 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.550 | 1.457 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmeas | 0.060 | 0.360 |
| Rpim | 0.060 | 0.150 |
| Number of reflections | 49099 | 3539 |
| <I/σ(I)> | 10.4 | 3.8 |
| Completeness [%] | 100.0 | 99.84 |
| Redundancy | 12.2 | 12.1 |
| CC(1/2) | 0.995 | 0.910 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulphate, Na cacodylate |
