8ASO

Nickel(II) bound to a non-canonical quadruplex

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	C 2 2 21
Unit cell lengths	21.947, 58.973, 45.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.800 - 1.190
R-factor	0.1425
Rwork	0.141
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mf5
RMSD bond length	0.012
RMSD bond angle	1.370
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.800	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.054
Rmeas	0.056
Rpim	0.016
Number of reflections	9890	501
<I/σ(I)>	26.8
Completeness [%]	100.0
Redundancy	1
CC(1/2)	1.000	0.997

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