8DW1

Crystal structure of a host-guest complex with 5'-CTTAGTTATAACTAAG-3'

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97948
Spacegroup name	P 21 21 2
Unit cell lengths	55.126, 145.786, 46.872
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.968 - 1.849
R-factor	0.2017
Rwork	0.200
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ztw
RMSD bond length	0.006
RMSD bond angle	1.101
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.849	3.990	1.850
Rmerge	0.053	0.022	0.472
Number of reflections	32812	3511	2936
<I/σ(I)>	15.1
Completeness [%]	98.7	98.5	90.5
Redundancy	5	5.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	5 mM magnesium acetate, 50 mM ADA, pH 6.5, 9% PEG4000