6QSH

Crystal structure of the hybrid bioinorganic complex of Pizza6S linked by the 1:2 Ce-substituted Keggin

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	2018-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	53.367, 67.258, 69.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.368 - 2.500
R-factor	0.2614
Rwork	0.258
R-free	0.32310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.003
RMSD bond angle	0.437
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]	48.390	2.600
High resolution limit [Å]	2.500	2.500
Rpim	0.146	0.523
Number of reflections	9133
<I/σ(I)>	8.5
Completeness [%]	99.9	100
Redundancy	6.2
CC(1/2)	0.993	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.05M Magnesium acetate, 0.1M Sodium acetate, 10% (w/v) PEG8000