8OE3

Crystal structure of the non-canonical quadruplex d(GCATGCT) before soaking

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	2019-05-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.8266
Spacegroup name	C 2 2 21
Unit cell lengths	22.157, 59.156, 45.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.830 - 1.080
R-factor	0.1649
Rwork	0.164
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.707
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.830	1.100
High resolution limit [Å]	1.080	1.080
Number of reflections	13221	608
<I/σ(I)>	14
Completeness [%]	99.6
Redundancy	6
CC(1/2)	0.998	0.893

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