6IYQ

Crystal structure of a DNA duplex cross-linked by 6-thioguanine-6-thioguanine disulfides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91942
Spacegroup name	I 2 2 2
Unit cell lengths	45.254, 46.522, 76.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 2.010
R-factor	0.2506
Rwork	0.247
R-free	0.28190
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.690	39.690	2.060
High resolution limit [Å]	2.007	8.980	2.010
Rmerge	0.044	0.035	0.287
Rmeas	0.048	0.039	0.312
Number of reflections	5619	77	400
<I/σ(I)>	19.23	31.96	5.24
Completeness [%]	99.8	95.1	98.8
Redundancy	6.226	5.091	6.65
CC(1/2)	0.999	0.998	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MOPS (pH 7), spermine, ammonium nitrate, 2-methyl-2,4-pentanediol