1DC0

CRYSTAL STRUCTURE OF AN A/B-DNA INTERMEDIATE CATGGGCCCATG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS
Synchrotron site	NSLS
Temperature [K]	110
Detector technology	AREA DETECTOR
Spacegroup name	P 41 21 2
Unit cell lengths	40.197, 40.197, 77.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.300
R-factor	0.172
Rwork	0.168
R-free	0.20000 *
Structure solution method	SIRAS BASED ON THE IODINATED SEQUENCE D(CAT(IODO-G)GGCCCATG)
RMSD bond length	0.007
RMSD bond angle	0.016
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	DM
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.070 *	0.173 *
Total number of observations	128129 *
Number of reflections	16111 *
<I/σ(I)>	43.6
Completeness [%]	98.6 *	90 *
Redundancy	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	4 *	2.3MM DUPLEX DNA, 120 MM CALCIUM ACETATE, 4.8 MM SPERMINE, 60 MM SODIUM CACODYLATE BUFFER, PH 7.0, 9.5% MPD IN DROP, 25% MPD IN RESERVOIR, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	CALCIUM ACETATE
2	1	1	SPERMINE
3	1	1	SODIUM CACODYLATE
4	1	1	MPD
5	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	duplex DNA	2.3 (mM)
2	1	drop	Ca-acetate	120 (mM)
3	1	drop	spermine	4.8 (mM)
4	1	drop	Na cacodylate	60 (mM)
5	1	drop		9.5 (%(v/v))
6	1	reservoir	MPD	25 (%(v/v))