7XIE

Crystal structure of a dimeric interlocked parallel G-quadruplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	90
Detector technology	PIXEL
Collection date	2022-03-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953659
Spacegroup name	P 1
Unit cell lengths	26.577, 29.628, 29.584
Unit cell angles	63.69, 78.16, 78.19

Refinement procedure

Resolution	26.330 - 1.970
R-factor	0.2104
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xdh
RMSD bond length	0.007
RMSD bond angle	0.931
Data scaling software	XDS
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.330	2.040
High resolution limit [Å]	1.970	1.970
Number of reflections	5377	521
<I/σ(I)>	9.63
Completeness [%]	96.6
Redundancy	3.5
CC(1/2)	0.997	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.08 M Potassium chloride, 0.02 M Barium chloride dihydrate, 0.04 M Sodium cacodylate trihydrate pH 7.0, 40% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.012 M Spermine tetrahydrochloride