Experiment: 5WE3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	298	Bruker AVANCE 600
2	2D NOESY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	298	Bruker AVANCE 600
3	2D 1H-15N HSQC	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	298	Bruker AVANCE 600
4	2D 1H-13C HSQC	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	298	Bruker AVANCE 600
5	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	100% D2O		4	ambient mmHg	298	Bruker AVANCE 600
6	2D 1H-1H NOESY	1 mg/mL PaurTx-3	100% D2O		4	ambient mmHg	298	Bruker AVANCE 600
7	2D 1H-13C HSQC	1 mg/mL PaurTx-3	100% D2O		4	ambient mmHg	298	Bruker AVANCE 600
8	1D 1H	1 mg/mL PaurTx-3	100% D2O		4	ambient mmHg	298	Bruker AVANCE 600
14	2D ECOSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	298	Bruker AVANCE 600
9	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	283	Bruker AVANCE 600
10	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	288	Bruker AVANCE 600
11	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	293	Bruker AVANCE 600
12	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	303	Bruker AVANCE 600
13	2D 1H-1H TOCSY	1 mg/mL PaurTx-3	90% H2O/10% D2O		4	ambient mmHg	308	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Analysis		CCPN
4	peak picking	Analysis		CCPN

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.