8P2U
Crystal structure of S6BE with Silicotungstic Acid (STA) polyoxometalate
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 | 2018-04-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 |
| Unit cell lengths | 34.976, 43.244, 44.069 |
| Unit cell angles | 63.28, 90.00, 66.15 |
Refinement procedure
| Resolution | 38.380 - 1.400 |
| R-factor | 0.1809 |
| Rwork | 0.179 |
| R-free | 0.21220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.446 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.380 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.060 | 0.134 |
| Rmeas | 0.084 | 0.189 |
| Rpim | 0.060 | 0.134 |
| Total number of observations | 3386 | |
| Number of reflections | 61953 | 1866 |
| <I/σ(I)> | 10 | 5.2 |
| Completeness [%] | 94.9 | |
| Redundancy | 1.8 | 1.8 |
| CC(1/2) | 0.992 | 0.944 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 293.15 | 1.5 M Sodium malonate, pH 5.0 |
