5WSQ

Crystal structure of C-Hg-T pair containing DNA duplex

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 21 21 2
Unit cell lengths	37.848, 51.138, 21.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.050
R-factor	0.1562
Rwork	0.155
R-free	0.17491
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.097
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.090
High resolution limit [Å]	1.050	1.050
Number of reflections	19098
<I/σ(I)>	24
Completeness [%]	98.1	96.4
Redundancy	2	1.9
CC(1/2)		0.653

Crystallization Conditions

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