6M2P

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (A10-deletion mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	24.211, 33.713, 58.551
Unit cell angles	90.00, 98.11, 90.00

Refinement procedure

Resolution	29.140 - 1.130
R-factor	0.0859
Rwork	0.085
R-free	0.09600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jr4
RMSD bond length	0.011
RMSD bond angle	1.447
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]	29.142	29.142	1.150
High resolution limit [Å]	1.125	5.030	1.130
Rmerge	0.050	0.022	0.359
Rmeas	0.059	0.026	0.430
Number of reflections	67312	777	4855
<I/σ(I)>	16.89	46.39	3.29
Completeness [%]	96.8	99.7	92.5
Redundancy	3.406	3.779	3.239
CC(1/2)	0.999	0.999	0.904

Crystallization Conditions

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