477D

CALCIUM FORM OF THE B-DNA DODECAMER GGCGAATTCGCG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	120
Detector technology	CCD
Collection date	1998-05-31
Detector	MARRESEARCH
Spacegroup name	H 3
Unit cell lengths	41.990, 41.990, 99.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.194
Rwork	0.194
R-free	0.23500
RMSD bond length	0.007
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.346
Total number of observations	39012 *
Number of reflections	7036
<I/σ(I)>	28.9
Completeness [%]	99.4	98.9
Redundancy	5.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	6.9	295	SITTING DROPS CONTAIN 1.0 MM SINGLE STRAND OLIGONUCLEOTIDE,20 MM SODIUM CACODYLATE BUFFER PH 6.9, 10-40 MM CALCIUM CLORIDE,AGAINST RESERVOIR OF 40% MPD, 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	CACL2
3	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1		DNA single strand	0.8-1.2 (mM)
3	1	1		40 (%)