4XPE

Crystal structure of 5'-CTTATGGGCCCATAAG in a host-guest complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2014-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 2
Unit cell lengths	54.623, 145.385, 46.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.842 - 1.780
R-factor	0.2166
Rwork	0.215
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.064
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.710	28.710	1.820
High resolution limit [Å]	1.780	8.900	1.780
Rmerge	0.040	0.026	0.388
Rpim	0.020	0.013	0.192
Total number of observations	184656	1538	10512
Number of reflections	36612
<I/σ(I)>	22.7	54.3	4.3
Completeness [%]	99.9	97	100
Redundancy	5	4.4	5
CC(1/2)	0.999	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 4000