7BSH

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (Abasic mutant)

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	2020-02-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	28.223, 35.960, 43.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.710 - 1.200
R-factor	0.0783
Rwork	0.077
R-free	0.08840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jr4
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.710	27.710	1.230
High resolution limit [Å]	1.200	5.360	1.200
Rmerge	0.060	0.034	0.292
Rmeas	0.065	0.038	0.318
Total number of observations	181315
Number of reflections	26773	299	1968
<I/σ(I)>	18.84	47.66	6.19
Completeness [%]	99.9	98.7	99.2
Redundancy	6.772	7.007	6.476
CC(1/2)	0.999	0.999	0.972

Crystallization Conditions

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