4XO0

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2014-08-20
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97911
Spacegroup name	P 21 21 2
Unit cell lengths	54.638, 145.359, 46.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.258 - 1.700
R-factor	0.2206
Rwork	0.220
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.168
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.700	4.880	1.800
Rmerge	0.054	0.041	0.420
Rmeas	0.060	0.046	0.484
Rpim	0.026	0.020	0.235
Total number of observations	178730
Number of reflections	41362
<I/σ(I)>	15
Completeness [%]	99.3	95	96.7
Redundancy	5	5	3.8
CC(1/2)		0.996	0.882

Crystallization Conditions

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