8W76

Crystal structure of d(CGTATACG)2 duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-24
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	37.614, 37.614, 77.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.070 - 2.710
R-factor	0.226
Rwork	0.221
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.640
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.700	5.800	2.700
Rmerge		0.037	0.123
Rmeas		0.039	0.129
Rpim		0.013	0.039
Number of reflections	1753	211	162
<I/σ(I)>	25.1
Completeness [%]	99.3	96.8	100
Redundancy	9.5	7.8	10.5
CC(1/2)		0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.0mM Oligonucleotides, 50mM Bis-tris (pH 7.0), 20mM sodium chloride, 10mM calcium chloride, 80mM potassium chloride, 7mM manganese(II) chloride tetrahydrate, 10% PEG 2000, 50% Reservior PEG 2000