8ON2
NI,FE-CODH -600mV state : 24 h Dioxygen Exposure
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 | 2017-04-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.910, 75.290, 70.830 |
| Unit cell angles | 90.00, 111.24, 90.00 |
Refinement procedure
| Resolution | 27.960 - 1.580 |
| R-factor | 0.1645 |
| Rwork | 0.164 |
| R-free | 0.18390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.086 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.720 | 1.630 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Number of reflections | 74897 | 7131 |
| <I/σ(I)> | 0.083 | |
| Completeness [%] | 99.1 | |
| Redundancy | 3.67 | |
| CC(1/2) | 0.998 | 0.383 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291.15 | 0.1M Bis-Tris pH 6.5, PEG 3350 10-18%, Ammonium sulphate 0.18M |
