8OE8

Crystal structure of the Z-DNA duplex d(CGCGCG) containing ordered copper(II) and soaked in hydrogen peroxide for an hour

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	18.346, 30.665, 42.859
Unit cell angles	89.98, 90.06, 89.94

Refinement procedure

Resolution	21.430 - 1.300
R-factor	0.171
Rwork	0.169
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.949
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.860	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	21952	1072
<I/σ(I)>	19.9
Completeness [%]	95.4
Redundancy	3.5
CC(1/2)	0.998	0.789

Crystallization Conditions

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