Experiment: 5ZB6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-99% 15N] UVI31+	90% H2O/10% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800
2	2D 1H-13C HSQC	0.6 mM [U-95% 13C] UVI31+	100% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800
3	3D 15N-edited NOESY	0.6 mM [U-99% 15N] UVI31+	90% H2O/10% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800
4	3D 13C edited NOESY	0.6 mM [U-95% 13C] UVI31+	100% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800
5	3D 15N TOCSY	0.6 mM [U-99% 15N] UVI31+	90% H2O/10% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800
6	3D HCCH-TOCSY	0.6 mM [U-95% 13C; U-95% 15N] UVI31+	90% H2O/10% D2O	50 mM	6.4	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		CYANA
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	CARA		Keller and Wuthrich
3	chemical shift assignment	CARA		Keller and Wuthrich
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.