9XRW

Probing Positions 3 and 8: Insights into a 960 nm emissive DNA-Stabilized Silver Nanocluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.729319
Spacegroup name	P 1 21 1
Unit cell lengths	33.555, 108.107, 108.199
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	27.030 - 1.900
R-factor	0.1386
Rwork	0.138
R-free	0.15590
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.410
Data scaling software	XSCALE
Phasing software	Sir2014 (2019)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.030	27.030	1.950
High resolution limit [Å]	1.900	8.480	1.900
Rmerge	0.064	0.038	0.211
Rmeas	0.076	0.046	0.249
Number of reflections	118688	1192	8786
<I/σ(I)>	14.09
Completeness [%]	98.6
Redundancy	3.54
CC(1/2)	0.997	0.996	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	50 mM 3-(N-morpholino)propanesulfonic acid, 10 mM spermine, 10 mM Sr(NO3)2, 10% 2-methyl-2,4-pentanediol against a reservoir solution of 40% 2-methyl-2,4-pentanediol.