7O8D
diFe-sulerythrin oxidised by H2O2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 63 |
| Unit cell lengths | 71.971, 71.971, 99.814 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.960 - 1.120 |
| R-factor | 0.13747 |
| Rwork | 0.137 |
| R-free | 0.16949 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j30 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.909 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.960 | 1.160 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Number of reflections | 108298 | 8223 |
| <I/σ(I)> | 12.7 | |
| Completeness [%] | 95.8 | |
| Redundancy | 9.75 | |
| CC(1/2) | 0.999 | 0.486 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M Bis-Tris (pH 5.5) and 20-25% (w/v) PEG3350 |
