9COL

[D:Au3+:F] Tensegrity triangle with a 2,6-diaminopurine:2-thiothymidine base pair mediated by Au3+.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.92
Spacegroup name	H 3
Unit cell lengths	106.243, 106.243, 92.916
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.320 - 5.230
R-factor	0.176
Rwork	0.174
R-free	0.20440
Structure solution method	SAD
RMSD bond length	0.008
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]	19.320	19.320	6.190
High resolution limit [Å]	5.230	9.594	5.230
Number of reflections	2072	209	209
<I/σ(I)>	6.4		1.2
Completeness [%]	82.8
Redundancy	5
CC(1/2)	0.992	0.991	0.123

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM MOPS, 1.25 M magnesium sulfate