2ROG

Solution structure of Thermus thermophilus HB8 TTHA1718 protein in living E. coli cells

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
2	2D 1H-13C HSQC	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
3	3D CBCA(CO)NH	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
4	3D CBCANH	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
5	3D HNCO	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
6	3D HN(CA)CO	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
7	3D H(CCCO)NH	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
8	3D CC(CO)NH	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
9	3D HCCH-TOCSY	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
10	4D HCC(CO)NH	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
11	3D 1H-15N NOESY	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310
12	3D 1H-13C NOESY	3-4 mM [U-13C; U-15N] TTHA1718 heavy metal binding protein	90% H2O/10% D2O	150	7.5	AMBIENT	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	Azara	2.7	Boucher
3	peak picking	Azara	2.7	Boucher
4	chemical shift assignment	ANSIG		Kraulis
5	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.