Experiment: 5TCZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	1.51 mM JNJ63955918	90% H2O/10% D2O	20 mM	6.7	1 atm	305.56	Bruker Avance 950
2	2D 1H-1H NOESY	1.51 mM JNJ63955918	90% H2O/10% D2O	20 mM	6.7	1 atm	305.56	Bruker Avance 950
3	2D 1H-15N HSQC	1.51 mM JNJ63955918	90% H2O/10% D2O	20 mM	6.7	1 atm	305.56	Bruker Avance 950
4	2D 1H-13C HSQC	1.51 mM JNJ63955918	90% H2O/10% D2O	20 mM	6.7	1 atm	305.56	Bruker Avance 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	950

NMR Refinement
Method	Details	Software
simulated annealing		MOE

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	MOE	2015.10	Chemical Computing Group
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	processing	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.