6IUE

DNA helical wire containing Hg(II)

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	2016-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0082
Spacegroup name	P 1 21 1
Unit cell lengths	59.929, 28.215, 88.844
Unit cell angles	90.00, 94.97, 90.00

Refinement procedure

Resolution	47.621 - 1.901
R-factor	0.2985
Rwork	0.294
R-free	0.34630
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.198
Data scaling software	XSCALE
Phasing software	Sir2014
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.621	47.621	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.089	0.032	0.328
Rmeas	0.126	0.045	0.463
Number of reflections	41662	468	2976
<I/σ(I)>	8.98	19.32	4.5
Completeness [%]	91.3	90.7	88.4
Redundancy	1.767	1.861	1.778
CC(1/2)	0.992	0.994	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	mercury perchlorate, MOPS, spermine, nitrate