Experiment: 5U9Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	2.0 mM Ocellatin-LB1, 20 mM potassium phosphate, 1 mM DSS, 60 % d2 TFE, 40 % H2O	trifluoroethanol/water	NULL	7	AMBIENT	293.15	Bruker AvanceIII 600
2	2D 1H-1H NOESY	2.0 mM Ocellatin-LB1, 20 mM potassium phosphate, 1 mM DSS, 60 % d2 TFE, 40 % H2O	trifluoroethanol/water	NULL	7	AMBIENT	293.15	Bruker AvanceIII 600
3	2D 1H-13C HSQC	2.0 mM Ocellatin-LB1, 20 mM potassium phosphate, 1 mM DSS, 60 % d2 TFE, 40 % H2O	trifluoroethanol/water	NULL	7	AMBIENT	293.15	Bruker AvanceIII 600
4	2D 1H-15N HSQC	2.0 mM Ocellatin-LB1, 20 mM potassium phosphate, 1 mM DSS, 60 % d2 TFE, 40 % H2O	trifluoroethanol/water	NULL	7	AMBIENT	293.15	Bruker AvanceIII 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AvanceIII	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR_NIH 2.17.0

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR_NIH 2.17.0		SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE
2	processing	NMRPipe		Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A.
3	chemical shift assignment	NMRView		Johnson BA, Blevins RA.
4	data analysis	Procheck 3.5.4		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton
5	data analysis	Molmol		Koradi, Billeter and Wuthrich
6	collection	xwinnmr		Bruker Biospin
7	structure calculation	X-PLOR_NIH 2.17.0		SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE

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.