Experiment: 2LBG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
2	2D 1H-13C HSQC	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
3	3D HNCO	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
4	3D HNCA	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
5	3D HNCACB	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
6	3D HBHA(CO)NH	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
7	3D HNHA	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
8	3D HCCH-TOCSY	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
9	3D HCCH-COSY	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
10	3D 1H-15N NOESY	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
11	3D 1H-13C NOESY	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310
12	3D CBCA(CO)NH	1.5 mg [U-99% 13C; U-99% 15N] PrP Conserved Hydrophobic Domain, 14 mg Dodecylphosphocholine (DPC) Micelle	95% H2O/5% D2O		7.6	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics	Cyana 2.1 build-in TAD algorithm	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRView		Johnson, One Moon Scientific
3	peak picking	NMRView		Johnson, One Moon Scientific
4	chemical shift calculation	TALOS	+	Cornilescu, Delaglio and Bax
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.