BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25518

Title: Atomic-resolution structure of alpha-synuclein fibrils   PubMed: 27018801

Authors: Tuttle, Marcus; Comellas, Gemma; Nieuwkoop, Andrew; Covell, Dustin; Berthold, Deborah; Kloepper, Kathryn; Courtney, Joseph; Kim, Jae; Schwieters, Charles; Lee, Virginia; George, Julia; Rienstra, Chad

Citation: Tuttle, Marcus; Comellas, Gemma; Nieuwkoop, Andrew; Covell, Dustin; Berthold, Deborah; Kloepper, Kathryn; Courtney, Joseph; Kim, Jae; Barclay, Alexander; Kendall, Amy; Wan, William; Stubbs, Gerald; Schwieters, Charles; Lee, Virginia; George, Julia; Rienstra, Chad. "Solid-state NMR structure of a pathogenic fibril of full-length human {alpha}-Synuclein"  Nature Struc. Mol. Biol. 23, 409-415 (2016).

Assembly members:
alpha-synuclein, polymer, 140 residues, 14476.245 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
alpha-synuclein: MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA

Data sets:
Data typeCount
13C chemical shifts135
15N chemical shifts39

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1strand_11
2strand_21
3strand_31
4strand_41
5strand_51
6strand_61
7strand_71
8strand_81
9strand_91
10strand_101

Entities:

Entity 1, strand_1 140 residues - 14476.245 Da.

1   METASPVALPHEMETLYSGLYLEUSERLYS
2   ALALYSGLUGLYVALVALALAALAALAGLU
3   LYSTHRLYSGLNGLYVALALAGLUALAALA
4   GLYLYSTHRLYSGLUGLYVALLEUTYRVAL
5   GLYSERLYSTHRLYSGLUGLYVALVALHIS
6   GLYVALALATHRVALALAGLULYSTHRLYS
7   GLUGLNVALTHRASNVALGLYGLYALAVAL
8   VALTHRGLYVALTHRALAVALALAGLNLYS
9   THRVALGLUGLYALAGLYSERILEALAALA
10   ALATHRGLYPHEVALLYSLYSASPGLNLEU
11   GLYLYSASNGLUGLUGLYALAPROGLNGLU
12   GLYILELEUGLUASPMETPROVALASPPRO
13   ASPASNGLUALATYRGLUMETPROSERGLU
14   GLUGLYTYRGLNASPTYRGLUPROGLUALA

Samples:

sample_1: alpha-synuclein, [U-100% 13C; U-100% 15N], 66 % w/w; H2O 34 % w/w

sample_2: alpha-synuclein, [U-100% 13C 1,3-Glycerol; U-100% 15N], 66 % w/w; H2O 34 % w/w

sample_3: alpha-synuclein, [U-100% 13C 2-Glycerol; U-100% 15N], 66 % w/w; H2O 34 % w/w

sample_4: alpha-synuclein, [U-25% 13C; U-25% 15N], 66 % w/w; H2O 34 % w/w

sample_5: alpha-synuclein, [U-25% 13C 1,3-Glycerol; natural abundance N][natural abundance C13, U-50% N15], 66 % w/w; H2O 34 % w/w

sample_6: alpha-synuclein, [U-25% 13C 2-Glycerol; natural abundance N][natural abundance C13, U-50% N15], 66 % w/w; H2O 34 % w/w

Adamantane: Adamantane 90 % w/w; KBr 10 % w/w

sample_conditions_1: pH: 7; pressure: 1 atm; temperature controller setting: 273 K

Experiments:

NameSampleSample stateSample conditions
Cross Polarization C1DAdamantanesolidsample_conditions_1
3D NCACXsample_1solidsample_conditions_1
3D NCOCXsample_1solidsample_conditions_1
3D CANCOsample_1solidsample_conditions_1
2D CC DARRsample_1solidsample_conditions_1
2D CC DARRsample_2solidsample_conditions_1
3D NCOCXsample_2solidsample_conditions_1
2D NC TEDORsample_2solidsample_conditions_1
2D CC DARRsample_2solidsample_conditions_1
2D CC DARRsample_2solidsample_conditions_1
3D NCOCXsample_2solidsample_conditions_1
2D CC DARRsample_3solidsample_conditions_1
3D NCACXsample_3solidsample_conditions_1
2D CC DARRsample_3solidsample_conditions_1
2D NC TEDORsample_3solidsample_conditions_1
2D CC DARRsample_3solidsample_conditions_1
3D NCACXsample_3solidsample_conditions_1
2D NC TEDORsample_4solidsample_conditions_1
2D NC TEDORsample_5solidsample_conditions_1
2D CC DARRsample_6solidsample_conditions_1
2D ChhCsample_6solidsample_conditions_1

Software:

X-PLOR_NIH v2.33.4, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure solution

SPARKY v3, T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco - data visualization, manual analysis

NMR spectrometers:

  • Agilent VNMRS 750 MHz
  • Agilent InfinityPlus 600 MHz
  • Agilent VNMRS 500 MHz

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