7BSF

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (T5C 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	2020-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	23.958, 33.807, 52.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.430 - 1.100
R-factor	0.0757
Rwork	0.075
R-free	0.08330
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]	28.430	28.430	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.089	0.059	0.275
Rmeas	0.097	0.063	0.300
Total number of observations	227563
Number of reflections	33404	368	2419
<I/σ(I)>	14.1	28.24	5.41
Completeness [%]	99.6	99.5	97.7
Redundancy	6.812	7.223	6.176
CC(1/2)	0.998	0.998	0.960

Crystallization Conditions

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