3NYP

A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine ligand containing bis-3-fluoropyrrolidine end side chains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	105
Detector technology	CCD
Collection date	2009-08-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9702
Spacegroup name	P 21 21 2
Unit cell lengths	57.800, 44.460, 28.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.990 - 1.179
R-factor	0.1658
Rwork	0.165
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l1h
RMSD bond length	0.024
RMSD bond angle	2.125
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.990	20.748	1.240
High resolution limit [Å]	1.180	3.730	1.180
Rmerge	0.051	0.032	0.120
Total number of observations		1714	11991
Number of reflections	23982
<I/σ(I)>	15.5	17.8	5.7
Completeness [%]	97.7	68.3	97.8
Redundancy	3.6	2.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	The 5 Ul drop contained 1.2 mM quadruplex DNA, 1.2 mM ligand, 4% MPD, 4 mM potassium chloride, 4 mM magnesium chloride, 4 mM sodium chloride, 4 mM lithium sulphate, 3.2 mM spermine.4HCl and 16 mM potassium cacodylate buffer at pH 6.5. This was equilibrated against a reservoir well solution of 500 Ul of 45% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 285.15K