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BMRB Entry 34076

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34076
MolProbity Validation Chart

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Title: NMR structure of the Littorina littorea metallothionein, a snail MT folding into three distinct domains

Deposition date: 2016-12-12 Original release date: 2017-12-13

Authors: Zerbe, O.; Jurt, S.; Baumann, C.

Citation: Baumann, C.; Beil, A.; Jurt, S.; Niederwander, M.; Palacios, O.; Capdevila, M.; Atrian, S.; Dallinger, R.; Zerbe, O.. "NMR structure of the Littorina littorea metallothionein, a snail MT folding into three distinct domains"  . ., .-..

Assembly members:
domain-swapped metallothionein from Littorina Littorea, polymer, 102 residues, 10195.717 Da.
CADMIUM ION, non-polymer, 112.411 Da.

Natural source:   Common Name: gastropods   Taxonomy ID: 1620918   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Littorina litorea

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

Entity Sequences (FASTA):
domain-swapped metallothionein from Littorina Littorea: GSMSSVFGAGCTDTCKQTPC GCGSGCNCKEDCRCQSCKYG AGCTDVCKQTPCGCATSGCN CTDDCKCQSCSTACKCAAGS CKCGKGCTGPDSCKCDRSCS CK

Data sets:
Data typeCount
13C chemical shifts238
15N chemical shifts99
1H chemical shifts503

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2CADMIUM ION_12
3CADMIUM ION_22
4CADMIUM ION_32
5CADMIUM ION_42
6CADMIUM ION_52
7CADMIUM ION_62
8CADMIUM ION_72
9CADMIUM ION_82
10CADMIUM ION_92

Entities:

Entity 1, entity_1 102 residues - 10195.717 Da.

1   GLYSERMETSERSERVALPHEGLYALAGLY
2   CYSTHRASPTHRCYSLYSGLNTHRPROCYS
3   GLYCYSGLYSERGLYCYSASNCYSLYSGLU
4   ASPCYSARGCYSGLNSERCYSLYSTYRGLY
5   ALAGLYCYSTHRASPVALCYSLYSGLNTHR
6   PROCYSGLYCYSALATHRSERGLYCYSASN
7   CYSTHRASPASPCYSLYSCYSGLNSERCYS
8   SERTHRALACYSLYSCYSALAALAGLYSER
9   CYSLYSCYSGLYLYSGLYCYSTHRGLYPRO
10   ASPSERCYSLYSCYSASPARGSERCYSSER
11   CYSLYS

Entity 2, CADMIUM ION_1 - Cd - 112.411 Da.

1   CDCDCDCDCDCDCDCDCD

Samples:

sample_1: ds-LlMT, [U-99% 13C; U-99% 15N], 0.5 ± 0.1 mM; TRIS 20 mM; H2O 90%; D2O 10%

sample_2: ds-LlMT, [U-99% 15N], 0.5 ± 0.1 mM; TRIS 20 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 20 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
3D 13C-NOESYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 15N-NOESYsample_2isotropicsample_conditions_1

Software:

CARA v2.8, Keller and Wuthrich - chemical shift assignment

CNS-XPLOR, Brunger, Schwieters - refinement

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - peak picking

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts