9D2W

[Q:(Cu+):F_pH11] 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	105.939, 105.939, 95.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.680 - 5.150
R-factor	0.1565
Rwork	0.155
R-free	0.19940
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.869
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]	19.680	19.675	5.923
High resolution limit [Å]	5.150	9.794	5.154
Number of reflections	6736	1125	952
<I/σ(I)>	7.6
Completeness [%]	83.9
Redundancy	5.6
CC(1/2)	0.998	0.998	0.332

Crystallization Conditions

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