9D31

[Q:(Cu+):F_pH8] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-23
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.92010
Spacegroup name	H 3
Unit cell lengths	106.964, 106.964, 93.638
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.790 - 6.530
R-factor	0.2037
Rwork	0.201
R-free	0.24990
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.910
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.854	65.854	7.917
High resolution limit [Å]	6.530	10.020	6.534
Number of reflections	2687	849	930
<I/σ(I)>	6
Completeness [%]	84.9
Redundancy	4.1
CC(1/2)	0.900	0.985	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MOPS, 1.25 M magnesium sulfate