9D6S

[F:Au+:F-pH9.5] Gold base pair with 2-thiothymidine homopair at pH 9.5

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	2024-02-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	H 3
Unit cell lengths	107.548, 107.548, 92.731
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.510 - 5.870
R-factor	0.264
Rwork	0.262
R-free	0.28840
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	0.969
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]	65.715	65.715	6.896
High resolution limit [Å]	5.866	10.030	5.866
Number of reflections	1727	217	217
<I/σ(I)>	4.2	8	1.2
Completeness [%]	87.4
Redundancy	4.4
CC(1/2)	0.527	0.484	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	298	100 mM MOPS, 1.25 M magnesium sulfate