4R47

Racemic crystal structure of a bimolecular DNA G-quadruplex (P21/n)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-13
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 1 21/n 1
Unit cell lengths	28.500, 47.300, 46.800
Unit cell angles	90.00, 97.02, 90.00

Refinement procedure

Resolution	24.280 - 1.850
R-factor	0.28373
Rwork	0.283
R-free	0.30361
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jrn
RMSD bond length	0.009
RMSD bond angle	1.525
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]	24.280	1.910
High resolution limit [Å]	1.850	1.850
Rmerge	0.074	0.159
Number of reflections	9676
<I/σ(I)>	10.25	3.47
Completeness [%]	93.6	96.52
Redundancy	1.9	1.9

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, 75 mM magnesium chloride hexahydrate, 2.5 mM spermine, 5% v/v MPD, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 285K