9D6U

[F:Au+:F-pH11] Gold base pair with 2-thiothymidine homopair at pH 11.0

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	2023-09-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.007428
Spacegroup name	H 3
Unit cell lengths	106.433, 106.433, 93.032
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.340 - 4.210
R-factor	0.1755
Rwork	0.173
R-free	0.22190
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.089
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]	19.344	19.344	4.676
High resolution limit [Å]	4.208	9.796	4.208
Number of reflections	3811	192	192
<I/σ(I)>	8.2
Completeness [%]	86.8
Redundancy	5
CC(1/2)	0.993	0.990	0.253

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	11	298	100 mM MOPS, 1.25 M magnesium sulfate