9UYT

DNA duplex containing gold-mediated 2-thio-cytosine base pairs

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03932
Spacegroup name	P 31
Unit cell lengths	35.795, 35.795, 61.015
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.000 - 2.510
R-factor	0.1771
Rwork	0.174
R-free	0.20750
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.064
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.000	31.000	2.580
High resolution limit [Å]	2.510	11.240	2.510
Rmerge	0.031	0.025	0.321
Rmeas	0.034	0.028	0.360
Number of reflections	5946	66	456
<I/σ(I)>	31.27
Completeness [%]	99.9
Redundancy	5.2
CC(1/2)	1.000	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MOPs, Spermine,KNO3,MPD