2LMQ

Structural Model for a 40-residue Beta-Amyloid Fibril with Three-Fold Symmetry, Negative Stagger

SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D fpRFDR	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
2	2D RAD	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
3	2D TEDOR	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
4	fsREDOR	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
5	15N-BARE	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
6	13C-BARE	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
7	PITHIRDS-CT	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300
8	2D NCACX	selective 13C and 15N beta-amyloid	10 mM phosphate buffer	10	7.4	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Infinity	400
2	Varian	Infinity	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR_NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore

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.