7BSG

Crystal structure of a NIR-emitting DNA-stabilized Ag16 nanocluster (T5G 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	C 2 2 21
Unit cell lengths	29.882, 33.677, 76.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.350 - 2.190
R-factor	0.2116
Rwork	0.208
R-free	0.24660
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]	22.350	22.350	2.250
High resolution limit [Å]	2.190	9.810	2.190
Rmerge	0.130	0.061	0.319
Rmeas	0.158	0.073	0.402
Total number of observations	11879
Number of reflections	3775	40	300
<I/σ(I)>	5.47	13.91	2.55
Completeness [%]	98.2	93	98.4
Redundancy	3.147	3.15	2.697
CC(1/2)	0.995	0.994	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	MOPS, Spermine, calcium nitrate, PEG