9E20

[iU:Hg2+:F] Mercury base pair with 2-thiothymidine and iodouracil

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	2023-12-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	H 3
Unit cell lengths	104.999, 104.999, 96.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.450 - 4.720
R-factor	0.1926
Rwork	0.189
R-free	0.25290
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.635
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]	66.021	66.021	5.489
High resolution limit [Å]	4.720	10.173	4.720
Number of reflections	2840	204	204
<I/σ(I)>	4.8		1.6
Completeness [%]	84.5	100
Redundancy	5.6
CC(1/2)	0.998	0.997	0.602

Crystallization Conditions

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