8TWH

Crystal structure of (GGGTT)3GGG G-quadruplex in complex with small molecule ligand RHPS4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	183
Detector technology	PIXEL
Collection date	2019-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	36.162, 62.667, 256.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	128.340 - 2.470
R-factor	0.2968
Rwork	0.295
R-free	0.31750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.610
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	128.340	2.570
High resolution limit [Å]	2.470	2.470
Rmerge	0.121	0.728
Rmeas	0.136	0.829
Number of reflections	21360	2268
<I/σ(I)>	6.6	1.5
Completeness [%]	97.8	92.6
Redundancy	4	3.8
CC(1/2)	0.971	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	sodium formate, PEG 20000, Bis-tris pH 7.0