2H0N

Structure of the fully modified left-handed cyclohexene nucleic acid sequence GTGTACAC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.8126
Spacegroup name	H 3 2
Unit cell lengths	41.455, 41.455, 65.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.530
R-factor	0.2004
Rwork	0.158
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1.60A P 32 1 2 STRUCTURE OF H(GTGTACAC) (NDB CODE HD0001) WAS USED AS MODEL
RMSD bond length	0.019
RMSD bond angle	0.025
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.580
High resolution limit [Å]	1.530	1.530
Rmerge	0.108	0.376
Number of reflections	3396
<I/σ(I)>	9.8	5.58
Completeness [%]	98.6
Redundancy	15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED CACODYLATE BUFFER, LICL, SRCL2, MGCL2, SPERMINE TETRACHLORIDE, AND MPD, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	CACODYLATE
10	1	2	LICL
11	1	2	SRCL2
12	1	2	MGCL2
13	1	2	MPD
2	1	1	LICL
3	1	1	SRCL2
4	1	1	MGCL2
5	1	1	SPERMINE
6	1	1	TETRACHLORIDE
7	1	1	MPD
8	1	1	H2O
9	1	2	CACODYLATE