5IKD
Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 104.928, 56.065, 82.709 |
| Unit cell angles | 90.00, 97.03, 90.00 |
Refinement procedure
| Resolution | 41.261 - 1.109 |
| R-factor | 0.1496 |
| Rwork | 0.149 |
| R-free | 0.15810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4w7j |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.987 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.630 | 46.630 | 1.170 |
| High resolution limit [Å] | 1.109 | 3.510 | 1.110 |
| Rmerge | 0.097 | 0.059 | 0.753 |
| Number of reflections | 184770 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 98.4 | 99.5 | 96.4 |
| Redundancy | 5.4 | 5.5 | 5.1 |
| CC(1/2) | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 2M magnesium formate and 20% PEG 3350 |
