8ASM

Cobalt(II) bound to a non-canonical quadruplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU PhotonJet-R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-27
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	21.898, 58.659, 45.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.710 - 1.700
R-factor	0.1789
Rwork	0.178
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mf5
RMSD bond length	0.009
RMSD bond angle	0.984
Data reduction software	CrysalisPro (42.60a)
Data scaling software	CrysalisPro (42.60a)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.710	1.750
High resolution limit [Å]	1.700	1.700
Rmerge	0.042
Rmeas	0.047
Rpim	0.021
Number of reflections	3466	294
<I/σ(I)>	30.1
Completeness [%]	99.9
Redundancy	5
CC(1/2)	0.999	0.994

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