6YR4
Dye-type peroxidase DtpB in the ferryl state: Spectroscopically Validated composite structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-22 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.350, 119.910, 194.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.610 - 1.850 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Refined from ferric SFX structure |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.571 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.179 | 0.567 |
| Number of reflections | 159520 | 12846 |
| <I/σ(I)> | 4.4 | 1.2 |
| Completeness [%] | 94.2 | 79.8 |
| Redundancy | 3.1 | 1.9 |
| CC(1/2) | 0.950 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.5 | 293 | 6-10 mg/mL of protein in 50mM Sodium acteate, 150mM NaCl pH 5 mixed with 100 mM MgCl2, 100 mM HEPES pH 7.5, 16% PEG 4000 |
