7QVQ

Human telomeric DNA G-quadruplex of a gold(III) complex containing the 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87313
Spacegroup name	C 1 2 1
Unit cell lengths	36.780, 71.530, 26.240
Unit cell angles	90.00, 92.08, 90.00

Refinement procedure

Resolution	35.760 - 2.400
R-factor	0.2627
Rwork	0.260
R-free	0.28740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h5r
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	nCNS (ComQum-X)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.760	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.200	1.103
Rmeas	0.222
Number of reflections	2753	404
<I/σ(I)>	5.68
Completeness [%]	98.4	90.4
Redundancy	6.3	6.1
CC(1/2)	0.957	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	296	isopropanol, potassium cacodylate, Li2SO4, MgSO4