8I50

Crystal structure of DNA octamer containing GuNA[Me,Me]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	90
Detector technology	PIXEL
Collection date	2019-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9199
Spacegroup name	P 61 2 2
Unit cell lengths	32.266, 32.266, 80.672
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.400 - 0.950
R-factor	0.1705
Rwork	0.168
R-free	0.19440
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	2.134
Data reduction software	XDS (Version Mar 15,2919)
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.340	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.056	1.255
Rmeas		0.780
Rpim	0.014	0.458
Number of reflections	16392	720
<I/σ(I)>	34.6	1.6
Completeness [%]	99.5
Redundancy	18.3	8.1
CC(1/2)	0.998	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	10% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.040M Sodium cacodylate trihydrate pH 7.0, 0.012M Spermine tetrahydrochloride, 0.080M Potassium chloride, 0.020M Magnesium chloride hexahydrate