1JGR

Crystal Structure Analysis of the B-DNA Dodecamer CGCGAATTCGCG with Thallium Ions.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	110
Detector technology	CCD
Collection date	2000-05-26
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1000
Spacegroup name	P 21 21 21
Unit cell lengths	25.944, 40.744, 66.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 * - 1.200
R-factor	0.163
Rwork	0.169
R-free	0.22200
Starting model (for MR)	1fqn
RMSD bond length	0.010
RMSD bond angle	0.030
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.280
High resolution limit [Å]	1.140	1.200
Rmerge	0.088	0.144
Total number of observations	290894 *
Number of reflections	21760
<I/σ(I)>	16.4
Completeness [%]	93.0	68
Redundancy	13.4	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	22 *	DNA, thallium acetate, magnesium acetate, MPD, spermine acetate, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 295K
1	VAPOR DIFFUSION, SITTING DROP	6.4	22 *	DNA, thallium acetate, magnesium acetate, MPD, spermine acetate, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	DNA
2	1	1	thallium acetate
3	1	1	magnesium acetate
4	1	1	MPD
5	1	1	spermine acetate

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ammonium salt	1.0 (mM)
2	1	drop	thallium(I) acetate	19 (mM)
3	1	drop		5.2 (mM)
4	1	drop		3.8 (%)
5	1	drop		8.9 (mM)
6	1	reservoir	MPD	35 (%)