6LBW

Crystal structure of Ag-mediated base pairs in uncanonical DNA duplex

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	PIXEL
Collection date	2019-01-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9195
Spacegroup name	F 2 2 2
Unit cell lengths	28.560, 68.110, 118.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.055 - 1.501
R-factor	0.2172
Rwork	0.214
R-free	0.24260
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.055	34.055	1.590
High resolution limit [Å]	1.500	4.470	1.500
Rmerge	0.083	0.052	0.946
Rmeas	0.099	0.061	1.144
Total number of observations	58431
Number of reflections	17630	691	2831
<I/σ(I)>	8.16	21.5	1.21
Completeness [%]	98.3	99	97.7
Redundancy	3.314	3.443	3.158
CC(1/2)	0.994	0.994	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2-Methyl-2,4-pentanediol