7EDW

DNA duplex containing T-T base pairs in complex with Au(III)

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	2018-03-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03932
Spacegroup name	P 21 21 21
Unit cell lengths	37.076, 42.800, 67.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.020 - 2.000
R-factor	0.1671
Rwork	0.165
R-free	0.18650
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.020	28.020	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.039	0.035	0.312
Rmeas	0.047	0.042	0.389
Total number of observations	31469
Number of reflections	12947	133	975
<I/σ(I)>	14.63	33.04	3.6
Completeness [%]	92.5	85.3	92.4
Redundancy	2.431	2.684	2.317
CC(1/2)	0.998	0.997	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	sodium cacodylate, MPD, spermine tetrahydrochloride, gold chloride