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