6ADV

Crystal Structure Analysis of the duplex containing the S2T(2',4'-BNA/LNA)G mismatch pairs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-12
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	25.490, 41.130, 65.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.710 - 1.960
R-factor	0.2576
Rwork	0.253
R-free	0.29680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d27
RMSD bond length	0.010
RMSD bond angle	2.515
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.710	32.710	2.010
High resolution limit [Å]	1.960	8.980	1.960
Rmerge	0.062	0.055	0.808
Rmeas	0.067	0.061	0.875
Rpim	0.026	0.026	0.331
Total number of observations	34495
Number of reflections	5231	37	351
<I/σ(I)>	12.1
Completeness [%]	98.7	48.7	99.7
Redundancy	6.6	4.9	6.6
CC(1/2)	0.998	0.997	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	293	2-Methyl-2,4-pentanediol