Experiment: 6JPD

SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D CC DARR	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
21	2D CC DARR	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Agilent DD2 700
3	2D NCaCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
20	2D NCaCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Agilent DD2 700
4	2D NCoCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
22	2D NCoCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Agilent DD2 700
5	3D NCACX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
23	3D NCACX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Agilent DD2 700
6	3D NCOCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
24	3D NCOCX	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Agilent DD2 700
17	2D NC TEDOR	1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
15	2D CC DARR	1 mg/mL 99% 2-13C Glycerol; U-99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
14	2D NCaCX	1 mg/mL 99% 2-13C Glycerol; U-99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
13	2D NCoCX	1 mg/mL 99% 2-13C Glycerol; U-99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
16	2D NC TEDOR	1 mg/mL 99% 2-13C Glycerol; U-99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
12	2D CC DARR	1 mg/mL 99% 1,3-13C Glycerol; 99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
11	2D NCaCX	1 mg/mL 99% 1,3-13C Glycerol; 99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
10	2D NCoCX	1 mg/mL 99% 1,3-13C Glycerol; 99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
18	2D NC TEDOR	1 mg/mL 99% 1,3-13C Glycerol; 99% 15N mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
8	2D NC TEDOR	1 mg/mL [U-50% 13C; natural abundance N][natural abundance C13, U-50% N15] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
7	2D CC DARR	1 mg/mL [U-50% 13C; natural abundance N][natural abundance C13, U-50% N15] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700
19	2D ChhC	1 mg/mL [U-50% 13C; natural abundance N][natural abundance C13, U-50% N15] mouse rip3 fibril	H2O	0 mM	7.5	1 atm	298	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	700
3	Agilent	DD2	700

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	200
Conformers Submitted Total Number	10
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.