6MIK

Crystal structure of host-guest complex with PP 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	55.152, 145.849, 46.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.416 - 1.700
R-factor	0.215
Rwork	0.213
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.420	39.420	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.095	0.070	0.836
Rmeas	0.108	0.082	0.946
Rpim	0.050	0.042	0.436
Total number of observations	189052
Number of reflections	42311	350	2219
<I/σ(I)>	8
Completeness [%]	99.5	99	99.3
Redundancy	4.5	3.8	4.4
CC(1/2)	0.992	0.989	0.666

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)