2GPX

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

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1, 0.9797, 0.9196, 0.94
Spacegroup name	P 43 21 2
Unit cell lengths	42.252, 42.252, 24.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.900 - 1.600
R-factor	0.187
Rwork	0.187
R-free	0.23800
Starting model (for MR)	1z7i 2djl
RMSD bond length	0.010
RMSD bond angle	1.800
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.900	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.084	0.499
Number of reflections	3161
<I/σ(I)>	7.7	2.5
Completeness [%]	99.7	99.3
Redundancy	12.4	9

Crystallization Conditions

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