7OV7
The hybrid cage formed between Pizza6-S and Cu(II)-substituted trilacunary Keggin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-26 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 65.792, 74.150, 79.733 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.213 - 1.800 |
R-factor | 0.2347 |
Rwork | 0.232 |
R-free | 0.28730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ww9 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.213 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.779 | |
Rmeas | 0.823 | |
Rpim | 0.262 | |
Number of reflections | 69759 | 2151 |
<I/σ(I)> | 13.6 | 2.4 |
Completeness [%] | 99.9 | |
Redundancy | 9.1 | |
CC(1/2) | 0.998 | 0.888 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6 | 293 | 0.1M MES, 25% PEG 1000 |