Experiment: 5Z4E

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 600
2	3D HNCA	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 600
3	3D HN(CO)CA	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 600
4	3D HNCACB	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 600
5	3D CBCA(CO)NH	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 600
8	2D 1H-15N HSQC	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
7	2D 1H-13C HSQC aliphatic	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
6	2D 1H-13C HSQC aromatic	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
9	3D HCCH-TOCSY	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
10	3D 1H-15N NOESY	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
11	3D 1H-13C NOESY	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700
12	3D 1H-13C NOESY aliphatic	0.7 mM [U-99% 13C; U-99% 15N] Txn09, 50 mM sodium chloride, 20 mM sodium phosphate, 10 % v/v Deuteration DMSO	90% H2O/10% D2O	60 mM	7.4	1 atm	293	Agilent DD2 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	700
2	Agilent	DD2	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

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	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	peak picking	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.