8QN2

Helical foldamers as selective G-quadruplex ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 42
Unit cell lengths	32.710, 32.710, 61.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.500 - 2.510
R-factor	0.2762
Rwork	0.272
R-free	0.30820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5084)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.510	2.600
High resolution limit [Å]	2.500	2.510
Rmerge	0.147	1.054
Rmeas	0.153	1.095
Rpim	0.043	0.295
Number of reflections	2226	218
<I/σ(I)>	21.61	4.09
Completeness [%]	99.1
Redundancy	13.4
CC(1/2)	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	potassium chloride, magnesium chloride, PEG 550, Tris (pH 7.5)