7XLW

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (G7I/G9I 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	2022-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	28.232, 49.663, 55.885
Unit cell angles	74.03, 90.37, 83.73

Refinement procedure

Resolution	41.760 - 1.890
R-factor	0.1529
Rwork	0.150
R-free	0.18260
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]	41.760	41.760	1.940
High resolution limit [Å]	1.890	8.470	1.890
Rmerge	0.083	0.026	0.377
Rmeas	0.098	0.030	0.443
Total number of observations	80305
Number of reflections	22032	254	1571
<I/σ(I)>	10.78	32.58	3.18
Completeness [%]	95.3	97.7	92.9
Redundancy	3.645	3.256	3.631
CC(1/2)	0.998	0.998	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	MPD, spermine, ammonium nitrate, MOPS