5HIX

Cocrystal structure of an anti-parallel DNA G-quadruplex and a tetra-Quinoline Foldamer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9796
Spacegroup name	P 41
Unit cell lengths	31.701, 31.701, 97.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.140 - 2.480
R-factor	0.23052
Rwork	0.227
R-free	0.28784
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jrn
RMSD bond length	0.011
RMSD bond angle	1.668
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.140	2.570
High resolution limit [Å]	2.480	2.480
Rmerge	0.080	0.870
Number of reflections	3345
<I/σ(I)>	12.06	1.95
Completeness [%]	97.7	88.62
Redundancy	5.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	d(GGGGTTTTGGGG), 8-amino-2-quinolinecarboxylic acid, potassium cacodylate, magnesium chloride, potassium chloride, spermine, 2-methyl-2,4-pentanediol (MPD)