4R6M

Crystal Structure of DNA Duplex Containing Two Consecutive Mercury-mediated Base Pairs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00928
Spacegroup name	H 3
Unit cell lengths	70.785, 70.785, 108.037
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.658 - 2.357
R-factor	0.2167
Rwork	0.215
R-free	0.24050
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.585
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	36.010
High resolution limit [Å]	2.357
Rmerge	0.084
Number of reflections	16444
Completeness [%]	97.6
Redundancy	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.75	277	0.08 M Potassium Chloride, 0.02 M Magnesium Chloride, 0.012 M Spermine Tetrahydrochloride, 40% 2-methyl-2,4-pentanediol, 0.04 M Sodium cacodylate trihydrate, pH 6.75, VAPOR DIFFUSION, SITTING DROP, temperature 277K