Experiment: 5UI6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
6	1D 1H	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800
1	2D 1H-1H COSY	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800
2	2D 1H-1H TOCSY	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800
3	2D 1H-1H NOESY	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800
4	2D 1H-13C HSQC	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800
5	2D 1H-13C HMBC	10 mg/mL NA Acinetodin	90% H2O/10% D2O		7	ambient Pa	283	Bruker AVANCE III 800

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	MestReNova		Mestrelab
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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 R01GM157729.