Experiment: 5ZCN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
2	2D 1H-13C HSQC	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
3	2D 1H-13C HMBC	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
4	2D 1H-1H TOCSY	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
5	2D 1H-1H TOCSY	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE 600
8	2D DQF-COSY	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
7	2D 1H-1H NOESY	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
6	2D 1H-1H NOESY	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE 600
9	1D 1H	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
10	1D 13C	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800
11	DEPT135	6 mg/mL brevunsin	DMSO	ND	0	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	processing	TopSpin	3.5	Bruker Biospin
6	collection	TopSpin		Bruker Biospin

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.