3NZ7

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	2010-02-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9702
Spacegroup name	P 21 21 2
Unit cell lengths	55.574, 42.704, 26.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.805 - 1.100
R-factor	0.1389
Rwork	0.138
R-free	0.15920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l1h
RMSD bond length	0.015
RMSD bond angle	1.960
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]	7.952	7.961	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge	0.073	0.062	0.087
Total number of observations		2640	18851
Number of reflections	25994
<I/σ(I)>	25.4	10	6.8
Completeness [%]	97.1	43.3	98.8
Redundancy	9.5	6.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	The 4 ul drop contained 0.75 mM quadruplex DNA, 0.75 mM ligand, 10 % MPD, 12.5 mM magnesium chloride, 12.5 mM spermine.4HCl and 10 mM potassium cacodylate buffer at pH 6.5. This was equilibrated against a reservoir well solution of 600 ul of 30% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 285.15K