9V87

Crystal structure of d(CGTTAACG)2

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	2019-06-12
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	P 31 1 2
Unit cell lengths	45.447, 45.447, 71.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.970 - 1.610
R-factor	0.2565
Rwork	0.213
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.838
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	3.470	1.670
High resolution limit [Å]	1.610	2.750	1.610
Rmerge	0.044	0.027	0.342
Rmeas		0.030	0.380
Rpim		0.013	0.165
Number of reflections	11151	1128	1108
<I/σ(I)>	14.8
Completeness [%]	99.7	99.1	100
Redundancy	5.5	5.5	5.3
CC(1/2)		1.000	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.6mM Oligonucleotide, 50mM HEPES pH 7.5, 2mM Spermine tetrahydrochloride, 8.5mM Cobalt(II) chloride, 5% MPD