7BSE

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (T5A 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	2020-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	45.353, 45.353, 82.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.070 - 1.500
R-factor	0.1257
Rwork	0.124
R-free	0.13730
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]	32.070	32.070	1.540
High resolution limit [Å]	1.500	6.700	1.500
Rmerge	0.109	0.053	0.392
Rmeas	0.114	0.056	0.407
Total number of observations	366916
Number of reflections	26478	299	1925
<I/σ(I)>	17.16	28.02	7.43
Completeness [%]	99.7	99.3	97.9
Redundancy	13.857	13.462	13.788
CC(1/2)	0.999	0.999	0.993

Crystallization Conditions

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