8UYN

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	2023-07-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.031
Spacegroup name	P 41 21 2
Unit cell lengths	116.148, 116.148, 117.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.850 - 2.000
R-factor	0.20496
Rwork	0.204
R-free	0.22718
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.493
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.080	0.037	0.483
Rmeas	0.084	0.039	0.505
Rpim	0.025	0.012	0.146
Total number of observations	634718
Number of reflections	55159	3022	2710
<I/σ(I)>	8.6
Completeness [%]	100.0	99.9	100
Redundancy	11.5	11	11.9
CC(1/2)	0.994	0.999	0.947

Crystallization Conditions

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