1F69

CRYSTAL STRUCTURE OF THE B-DNA HEXAMER GGCGCC WITH COBALT HEXAMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-01-27
Detector	RIGAKU RAXIS IV
Spacegroup name	P 41 2 2
Unit cell lengths	42.590, 42.590, 63.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.600
R-factor	0.2134
Rwork	0.205
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT, REAL SPACE TRANSLATION/ROTATION/RIGID BODY SEARCH USING A CUSTOM X-PLOR 3.851 SCRIPT
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.061	0.251
Total number of observations	20150 *
Number of reflections	2026
<I/σ(I)>	27
Completeness [%]	99.9	99.9
Redundancy	9.5	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	298	MGCL2, CO(NH3)6, SPERMINE, SODIUM CACODYLATE, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MGCL2
2	1	1	CO(NH3)6
3	1	1	SPERMINE
4	1	1	SODIUM CACODYLATE
5	1	2	MGCL2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	DNA	0.7 (mM)
2	1	drop	sodium cacodylate	25 (mM)
3	1	drop		0.8 (mM)
4	1	drop	spermine-tetrahydrochloride	0.75 (mM)
5	1	reservoir	MPD	15 (%(v/v))
6	1	reservoir	sodium cacodylate	25 (mM)