8BAG

Copper(II) bound to a non-canonical quadruplex containing the damaged base 8-oxoguanine

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 S 16M
Wavelength(s)	0.97624
Spacegroup name	C 2 2 21
Unit cell lengths	21.990, 58.870, 45.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.430 - 1.130
R-factor	0.1528
Rwork	0.152
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mf5
RMSD bond length	0.017
RMSD bond angle	1.756
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.430	1.150
High resolution limit [Å]	1.130	1.130
Rmerge	0.070	0.964
Number of reflections	11191	495
<I/σ(I)>	15.3
Completeness [%]	97.9
Redundancy	1
CC(1/2)	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	291	2 ul 40 mM sodium cacodylate, 1 ul 80 mM hexammine (III) cobalt, 1 ul 10% MPD, 2 ul 800 mM potassium chloride, ul 30 mM sodium chloride, 2 ul 1 mM DNA