BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 34288

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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/BMR34288
MolProbity Validation Chart

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Title: Cadmium(II) form of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues: 1-52)   PubMed: 30191219

Deposition date: 2018-06-20 Original release date: 2018-09-13

Authors: Habjanic, J.; Zerbe, O.; Freisinger, E.

Citation: Habjanic, J.; Zerbe, O.; Freisinger, E.. "A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc."  Metallomics 10, 1415-1429 (2018).

Assembly members:
entity_1, polymer, 52 residues, 5767.326 Da.
entity_CD, non-polymer, 112.411 Da.

Natural source:   Common Name: Pseudomonas fluorescens   Taxonomy ID: 1038922   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Pseudomonas fluorescens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: NELRCGCPDCHCKVDPERVF NHDGEAYCSQACAEQHPNGE PCPAPDCHCERS

Data typeCount
13C chemical shifts201
15N chemical shifts51
1H chemical shifts297

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2CADMIUM ION, 12
3CADMIUM ION, 22
4CADMIUM ION, 32
5CADMIUM ION, 42

Entities:

Entity 1, entity_1 52 residues - 5767.326 Da.

1   ASNGLULEUARGCYSGLYCYSPROASPCYS
2   HISCYSLYSVALASPPROGLUARGVALPHE
3   ASNHISASPGLYGLUALATYRCYSSERGLN
4   ALACYSALAGLUGLNHISPROASNGLYGLU
5   PROCYSPROALAPROASPCYSHISCYSGLU
6   ARGSER

Entity 2, CADMIUM ION, 1 - Cd - 112.411 Da.

1   CD

Samples:

sample_1: metallothionein, [U-13C; U-15N], 0.5 ± 0.1 mM; CADMIUM ION 2 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM

sample_2: metallothionein 1.5 ± 0.1 mM; CADMIUM ION, U-113CD, 6 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 300 K

sample_conditions_2: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 320 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
1D 113Cdsample_2isotropicsample_conditions_2
2D 1H - 113Cd HSQC-TOCSYsample_2isotropicsample_conditions_2
2D (HB)CB(CGCD)HDsample_1isotropicsample_conditions_1
2D (HB)CB(CGCDCE)HEsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1

Software:

TOPSPIN v4.0, Bruker Biospin - collection

TOPSPIN v3.5, Bruker Biospin - processing

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

CARA v1.9.1, Keller and Wuthrich - chemical shift assignment

UNIO` 10 v2.02, Hermann - peak picking

X-PLOR NIH v4.0, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker AvanceII 500 MHz

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