9FPF
Ni,Fe-CODH : Ti(III)-reduced pH 8.0
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 | 2022-10-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.780, 75.240, 71.450 |
| Unit cell angles | 90.00, 111.50, 90.00 |
Refinement procedure
| Resolution | 33.240 - 1.270 |
| R-factor | 0.1471 |
| Rwork | 0.146 |
| R-free | 0.16500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.051 |
| 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] | 40.870 | 1.320 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.100 | |
| Rmeas | 0.108 | |
| Number of reflections | 144583 | 14260 |
| <I/σ(I)> | 10.9 | 0.8 |
| Completeness [%] | 99.4 | 98.5 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.999 | 0.389 |
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% |
