9D6R

[F:Au+:F-pH6] Gold base pair with 2-thiothymidine homopair at pH 6.0

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	2024-02-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	H 3
Unit cell lengths	108.620, 108.620, 94.596
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.690 - 6.920
R-factor	0.1553
Rwork	0.148
R-free	0.19890
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.842
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]	19.691	19.691	9.124
High resolution limit [Å]	6.919	9.225	6.919
Number of reflections	910	233	233
<I/σ(I)>	4.2	6.7	1.7
Completeness [%]	78.8	89.6	71.7
Redundancy	3.2
CC(1/2)	0.993	0.992	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	100 mM MOPS, 1.25 M magnesium sulfate