Experiment: 6G03

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 600
2	3D HNCA	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 600
3	3D CBCA(CO)NH	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 600
4	3D HNCACB	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 600
5	3D 1H-15N TOCSY	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 700
6	3D C(CO)NH	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 600
7	3D H(CCO)NH	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 700
8	3D HCCH-TOCSY	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 700
9	3D 1H-15N NOESY	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 900
10	3D 1H-13C NOESY aliphatic	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 900
11	3D 1H-13C NOESY aromatic	0.8 mM [U-13C; U-15N] Tsr2(1-152), 20 mM sodium phosphate, 1 mM [U-2H] DTT, 10 uM EDTA	95% H2O/5% D2O	41 mM	7.0	Ambient atm	293.15	Bruker AVANCE 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	700
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		Amber

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	peak picking	ATNOS		Herrmann, Guntert and Wuthrich
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.