Experiment: 6AK0

SOLUTION NMR

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

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	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	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 solution	Sparky
3	structure solution	TopSpin
4	structure solution	TopSpin	3.5

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.