1NGT

The Role of Minor Groove Functional Groups in DNA Hydration

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	163
Detector technology	CCD
Collection date	2000-01-01
Detector	SIEMENS
Wavelength(s)	0.7107
Spacegroup name	P 21 21 21
Unit cell lengths	25.170, 41.050, 65.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.040
R-factor	0.223
Rwork	0.207
R-free	0.28150 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.220 *
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.084 *
Total number of observations	30312 *
Number of reflections	4393
Completeness [%]		74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	22 *	sodium cacodylate, MPD, magnesium chloride, spermine tetrahydrochloride, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	sodium cacodylate
2	1	1	MPD
3	1	1	magnesium chloride
4	1	1	spermine tetrahydrochloride
5	1	2	sodium cacodylate
6	1	2	MPD
7	1	2	magnesium chloride

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	1.9 (mM)
2	1	drop	sodium cacodylate	31 (mM)	pH6.5
3	1	drop		19 (mM)
4	1	drop	MPD	6.9 (%)
5	1	drop	spermine tetrahydrochloride	4.9 (mM)
6	1	reservoir		40 (%)