8OE9

Crystal structure of the Z-DNA duplex d(CGCGCG) soaked in copper(II) chloride and hydrogen peroxide

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 21 21 21
Unit cell lengths	18.340, 30.710, 42.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.920 - 1.040
R-factor	0.1562
Rwork	0.155
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.342
Data reduction software	xia2
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.920	1.060
High resolution limit [Å]	1.040	1.040
Number of reflections	11394	327
<I/σ(I)>	6.7
Completeness [%]	94.0
Redundancy	10.6
CC(1/2)	0.996	0.357

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