4R45

Racemic crystal structure of a bimolecular DNA G-quadruplex (P-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-23
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P -1
Unit cell lengths	27.646, 28.300, 45.719
Unit cell angles	104.50, 94.19, 113.42

Refinement procedure

Resolution	25.020 - 1.900
R-factor	0.28797
Rwork	0.286
R-free	0.34003
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbn
RMSD bond length	0.007
RMSD bond angle	1.049
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.020	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.063	0.123
Number of reflections	9011
<I/σ(I)>	7.81	2.66
Completeness [%]	94.9	95.66
Redundancy	1.7	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	285	1 mM DNA, 50 mM potassium cacodylate, 40 mM potassium chloride, 50 mM magnesium chloride hexahydrate, 2.5 mM spermine, 5% v/v MPD, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 285K