9FPI
Ni,Fe-CODH : Ti(III)-reduced pH 8.0 + CO
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 | 2023-01-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.200, 74.930, 71.040 |
| Unit cell angles | 90.00, 111.39, 90.00 |
Refinement procedure
| Resolution | 35.220 - 1.010 |
| R-factor | 0.1275 |
| Rwork | 0.127 |
| R-free | 0.14220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.226 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21_5207: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.240 | 1.050 |
| High resolution limit [Å] | 1.010 | 1.010 |
| Rmerge | 0.069 | |
| Rmeas | 0.075 | |
| Number of reflections | 269360 | 28635 |
| <I/σ(I)> | 12.6 | |
| Completeness [%] | 94.3 | |
| Redundancy | 6.8 | |
| CC(1/2) | 1.000 | 0.407 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291.15 | 0.1M HEPES pH 7.5, PEG 2000MME 14-18% |
