481D

CRYSTAL STRUCTURE OF A HEXITOL NUCLEIC ACID (HNA) DUPLEX AT 1.6A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-10-22
Detector	MARRESEARCH
Spacegroup name	P 32 1 2
Unit cell lengths	33.041, 33.041, 38.924
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.174 *
R-free	0.22900 *
Starting model (for MR)	2.21A P 62 2 2 STRUCTURE OF H(GTGTACAC) (NDB CODE HD0002) WAS USED AS MODEL
RMSD bond length	0.013
RMSD bond angle	0.019
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BRUTE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.071	0.173
Number of reflections	3345
<I/σ(I)>	13.2	6.6
Completeness [%]	99.9	100
Redundancy	8.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277 *	CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED CACODYLATE BUFFER, KCL, BACL2, SPERMINE TETRACHLORIDE, AND MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	CACODYLATE BUFFER
2	1	1	KCL
3	1	1	BACL2
4	1	1	SPERMINE
5	1	1	MPD
6	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	oligomer solution	2.4 (mM)
2	1	drop	MPD	10 (%(v/v))
3	1	drop	spermine hydrochloride	12 (mM)
4	1	drop		80 (mM)
5	1	drop		20 (mM)
6	1	drop	cacodylate	40 (mM)	pH7.0
7	1	reservoir	MPD	35 (%(v/v))