6MIH

Crystal structure of host-guest complex with PC hachimoji DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.19499
Spacegroup name	P 21 21 2
Unit cell lengths	55.191, 146.242, 46.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.451 - 1.600
R-factor	0.2139
Rwork	0.213
R-free	0.23420
RMSD bond length	0.007
RMSD bond angle	0.964
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.450	39.450	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.055	0.026	1.340
Rmeas	0.059	0.029	1.454
Rpim	0.023	0.012	0.556
Number of reflections	50952	384	2494
<I/σ(I)>	15.8
Completeness [%]	99.9	99.1	99.7
Redundancy	6.7	5.8	6.6
CC(1/2)	0.998	0.995	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	8 % PEG 4000, 5 mM magnesium acetate and 50 mM ADA (pH 6.5)