9QA7
Oxidised FeSII from Azotobacter beijerinckii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-04 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.104, 32.701, 69.892 |
| Unit cell angles | 90.00, 120.47, 90.00 |
Refinement procedure
| Resolution | 31.030 - 3.410 |
| R-factor | 0.2931 |
| Rwork | 0.291 |
| R-free | 0.33470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.462 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_5330) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.030 | 3.470 |
| High resolution limit [Å] | 3.410 | 3.410 |
| Rmerge | 0.258 | 0.699 |
| Rmeas | 0.310 | 0.833 |
| Number of reflections | 3180 | 150 |
| <I/σ(I)> | 4.4 | 1.2 |
| Completeness [%] | 99.1 | 87.7 |
| Redundancy | 3.3 | |
| CC(1/2) | 0.942 | 0.681 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 290 | 20% PEG 8000, 100 mM sodium phosphate dibasic/citric acid pH 4.2, 200 mM NaCl |
