8UZ9

Fundamental Characterization of Chelated and Crystallized Actinium in a Macromolecular Host

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	114.855, 114.855, 119.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 2.080
R-factor	0.22603
Rwork	0.225
R-free	0.25478
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.435
Data reduction software	MOSFLM
Data scaling software	pointless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.770	2.100
High resolution limit [Å]	2.040	2.040
Rmerge	0.095	0.509
Rmeas	0.104	0.558
Rpim	0.039	0.220
Total number of observations	301926	22673
Number of reflections	48793	3829
<I/σ(I)>	8.5	2.3
Completeness [%]	96.2
Redundancy	6.2	5.9
CC(1/2)	0.995	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Acetate (pH 4), Li2SO4, NaCl, ammonium sulfate