Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.116, 53.823, 45.245 |
| Unit cell angles | 90.00, 101.95, 90.00 |
Refinement procedure
| Resolution | 48.560 - 1.950 |
| R-factor | 0.1827 |
| Rwork | 0.178 |
| R-free | 0.22350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.901 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.060 | 1.880 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.099 | 1.933 |
| Rpim | 0.782 | |
| Number of reflections | 23300 | 1440 |
| <I/σ(I)> | 9.7 | 0.8 |
| Completeness [%] | 98.1 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.997 | 0.371 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291.15 | 0.1 M MOPSO/bis-tris, 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.5 mM of each Oxometalate |
