8OEX

Crystal structure of the native Z-DNA duplex d(CGCGCG) before soaking of CuCl2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-25
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	18.283, 30.764, 42.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.480 - 1.070
R-factor	0.1063
Rwork	0.105
R-free	0.12520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.396
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.280	1.090
High resolution limit [Å]	1.070	1.070
Rmerge	0.183	0.553
Rmeas	0.199	0.606
Rpim	0.077	0.241
Number of reflections	10952	480
<I/σ(I)>	11.4	3.4
Completeness [%]	99.6	92.7
Redundancy	2
CC(1/2)	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	oligo, 2-methyl-2,4-pentanediol (MPD), sodium cacodylate, pH 6.0, KCl, NaCl and spermine tetrachloride