2DLJ

2'-Me-Se and Br Derivitation of A-DNA Octamer G(UMS)G(BRU)ACAC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1, 0.9196
Spacegroup name	P 43 21 2
Unit cell lengths	42.369, 42.369, 23.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.610 - 1.500
R-factor	0.174
Rwork	0.174
R-free	0.22000
RMSD bond length	0.011
RMSD bond angle	1.620
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.610	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.051	0.278
Number of reflections	3777
<I/σ(I)>	7.8	3.5
Completeness [%]	99.7	99.2
Redundancy	12.3	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	298	10% v/v MPD 40mM Sodium Cacodylate, 12mM Spermine tetra-HCI, 80 mM sodium Chloride/12mM Potassium Chloride, 20 mM Magnesium Chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00
1		6	298	10% v/v MPD 40mM Sodium Cacodylate, 12mM Spermine tetra-HCI, 80 mM sodium Chloride/12mM Potassium Chloride, 20 mM Magnesium Chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00