5WSS

Crystal structure of T-Hg-T pair containing DNA duplex in the presence Ba2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	40.997, 40.997, 24.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 1.450
R-factor	0.15017
Rwork	0.148
R-free	0.19340
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.136
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.450
Number of reflections	4078
<I/σ(I)>	14.5
Completeness [%]	99.8
Redundancy	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	10% v/v MPD