9VGY

DNA duplex containing Mercury(II)-mediated base pairs with 2-Thiothymine and 5-bromouracyl

This is a non-PDB format compatible entry.

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	2016-12-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91915
Spacegroup name	P 21 21 21
Unit cell lengths	38.781, 47.283, 66.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.550 - 1.910
R-factor	0.173
Rwork	0.169
R-free	0.20400
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.692
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.600	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.062	0.252
Number of reflections	18414
<I/σ(I)>	19.79
Completeness [%]	99.9
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MOPS, Spermine, MPD, NaNO3