5KK3

Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils


SOLID-STATE NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1PAR 5 ms mixing1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
2PAR 10 ms mixing1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
3PAR 20 ms mixing1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
4PAIN 30 ms mixing1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
5DARR 25 ms mixing1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
6DARR 100 ms mixing1 mg/uL [U-30% 13C; U-30% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
10PAR 20 ms mixing1 mg/uL [U-30% 13C; U-30% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
9FS-REDOR1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
8FS-REDOR1 mg/uL [U-30% 13C; U-30% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
7ZF-TEDOR 6.4 ms mixing1 mg/uL [1,6-13C-glucose, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
13ZF-TEDOR 12 ms mixing1 mg/uL [1,6-13C-glucose, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
12DARR 100 ms mixing1 mg/uL [1,6-13C-glucose, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
11DARR 400 ms mixing1 mg/uL [2-13C-glycerol, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
163D NCACX1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Bruker AVANCE III 800
153D NCOCX1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
143D CONCA1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide100% H2O1 mM8.01 atm277Home-built RUBEN750 750
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE III800
3BrukerAVANCE III600
2Home-builtRUBEN750750
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsCYANA
NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number10
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentSparky3.113Goddard
2refinementCYANA3.97Guntert, Mumenthaler and Wuthrich
3collectionTopSpin3.1Bruker Biospin
4processingTopSpin3.1Bruker Biospin
5processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax