5XUV

Crystal structure of DNA duplex containing 4-thiothymine-2Ag(I)-4-thiothymine base pairs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	25.213, 40.487, 66.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.216 - 1.900
R-factor	0.189
Rwork	0.185
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l24
RMSD bond length	0.008
RMSD bond angle	1.088
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.216	33.216	1.950
High resolution limit [Å]	1.900	8.490	1.900
Rmerge	0.045	0.028	0.293
Rmeas	0.049	0.030	0.319
Number of reflections	10314	114	737
<I/σ(I)>	20.5	50.35	5.02
Completeness [%]	99.7	99.1	96.8
Redundancy	6.703	7.325	6.345
CC(1/2)	0.999	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	sodium cacodylate, silver nitrate, spermine, 2-methyl-2,4-pentanediol