1MLX

Crystal Structure Analysis of a 2'-O-[2-(Methylthio)-ethyl]-Modified Oligodeoxynucleotide Duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	110
Detector technology	CCD
Collection date	1999-12-17
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	24.728, 44.473, 46.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.200 *
R-factor	0.137
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	0.034
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000 *	1.290
High resolution limit [Å]	1.200 *	1.250
Rmerge	0.141 *	0.313
Number of reflections	14054 *
Completeness [%]	96.7 *	93.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	sodium cacodylate, potassium chloride, spermine tetrahydrochloride, 2-methyl-2,4-pentanediol (MPD), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	sodium cacodylate
2	1	1	KCl
3	1	1	spermine tetrahydrochloride
4	1	1	MPD
5	1	2	KCl
6	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	oligonucleotide	2 (mM)	in water
2	1	drop	sodium cacodylate	40 (mM)	pH7.0
3	1	drop		80 (mM)
4	1	drop	spermine tetrahydrochloride	12 (mM)
5	1	drop	MPD	10 (%(v/v))
6	1	reservoir		35 (%(v/v))