6JR4

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	2.0
Spacegroup name	P 1 21 1
Unit cell lengths	24.241, 33.849, 58.863
Unit cell angles	90.00, 97.81, 90.00

Refinement procedure

Resolution	24.016 - 1.798
R-factor	0.1282
Rwork	0.126
R-free	0.14600
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.122
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.016	24.016	1.850
High resolution limit [Å]	1.798	8.040	1.800
Rmerge	0.083	0.077	0.153
Rmeas	0.100	0.094	0.185
Number of reflections	16247	171	1056
<I/σ(I)>	10.85	16.81	5.45
Completeness [%]	94.3	91	83.1
Redundancy	3.224	3.462	2.97
CC(1/2)	0.990	0.986	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MOPS, PEG3350, Spermine, calcium nitrate