7XLV

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (G7I 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	2022-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	24.212, 41.474, 45.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.590 - 1.100
R-factor	0.103
Rwork	0.102
R-free	0.10980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jr4
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.590	30.590	1.130
High resolution limit [Å]	1.100	4.910	1.100
Rmerge	0.084	0.051	0.397
Rmeas	0.100	0.061	0.477
Total number of observations	120254
Number of reflections	35080	393	2509
<I/σ(I)>	9.85	20.31	3
Completeness [%]	97.5	98.5	94.9
Redundancy	3.428	3.641	3.103
CC(1/2)	0.995	0.995	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MPD, spermine, lithium chloride, MOPS