8DYK

Room temperature neutron structure of a fluorescent Ag8 cluster templated by a multistranded DNA scaffold

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2021-05-07
Detector	ORNL ANGER CAMERA
Wavelength(s)	2.0-4.0
Spacegroup name	P 41 21 2
Unit cell lengths	33.568, 33.568, 63.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.260 - 2.100
R-factor	0.2325
Rwork	0.226
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6niz
RMSD bond length	0.006
RMSD bond angle	0.795
Data reduction software	Mantid
Data scaling software	LAUENORM
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.260	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.146	0.264
Rmeas	0.159	0.290
Rpim	0.059	0.115
Number of reflections	2315	216
<I/σ(I)>	10.5	3.77
Completeness [%]	96.5	95.15
Redundancy	6.2	5.6
CC(1/2)	0.991	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	1.5 mM A2C4, 9mM AgNO3, 70 mM cacodylate buffer (pH 6), 2-methyl-2,4-pentanediol (MPD)