6QSG
Crystal structure of the hybrid bioinorganic complex of Pizza6S and Keggin (STA)
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 | 2017-10-26 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 77.367, 44.668, 65.254 |
| Unit cell angles | 90.00, 113.28, 90.00 |
Refinement procedure
| Resolution | 29.971 - 1.150 |
| R-factor | 0.1689 |
| Rwork | 0.168 |
| R-free | 0.18590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ww9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.031 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.820 | 1.170 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rpim | 0.037 | 0.279 |
| Number of reflections | 72659 | |
| <I/σ(I)> | 14.1 | 3.5 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 6.5 | 5.6 |
| CC(1/2) | 0.998 | 0.983 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.2M Potassium iodine, 20% (w/v) PEG3350 |
