6JJF

Crystal structure of a two-quartet DNA mixed-parallel/antiparallel G-quadruplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-21
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.5895
Spacegroup name	C 1 2 1
Unit cell lengths	45.370, 47.600, 37.730
Unit cell angles	90.00, 110.02, 90.00

Refinement procedure

Resolution	23.800 - 1.470
R-factor	0.1924
Rwork	0.192
R-free	0.19920
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	HKL2Map
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.800	2.260	1.420
High resolution limit [Å]	1.470	2.190	1.400
Rmerge	0.036	0.163	2.179
Number of reflections	12704	286	1480
<I/σ(I)>	17.7	11.4	1
Completeness [%]	98.0	86.4
Redundancy	6.4
CC(1/2)	0.998	0.975	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	Potassium cacodylate, Sodium cacodylate, Potassium chloride, Sodium chloride, Lithium chloride, Hexammine cobalt (III) chloride, MPD
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	Potassium cacodylate, Sodium cacodylate, Potassium chloride, Sodium chloride, Lithium chloride, Hexammine cobalt (III) chloride, MPD
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	Potassium cacodylate, Sodium cacodylate, Potassium chloride, Sodium chloride, Lithium chloride, Hexammine cobalt (III) chloride, MPD